Acta Crystallographica Section A
Acta Crystallographica
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FOUNDATIONS
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Volume 61| Part a1

ISSN: 2053-2733

August 2005 issue

Abstracts of the XX IUCr Congress

Florence, Italy, 23-31 August 2005

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abstracts

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A theoretician's view of crystallography

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Structure and recognition in the BARS/CtBP-dependent transcription regulation

M. Bolognesi and M. Nardini

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Ion pumping by Ca²⁺-ATPase of sarcoplasmic reticulum

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Neutrons and X-rays for microstructure and strain/stress analysis in materials

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Single-particle diffraction

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Elucidating the structures of nanoporous microcrystals

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Structure analysis of modulated crystals: trends and tendencies

V. Petricek and M. Dusek

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High throughput technologies in structural biology

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Structure solution of pharmaceutical compounds from powder diffraction data

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Quasicrystal structure analysis. The state of the art

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Structure of protein assemblies by comparative modeling and electron microscopy

A. Sali, M. Topf, M. L. Baker and W. Chiu

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Quantum mechanical simulation of the vibrational properties of garnets

R. Dovesi, R. Orlando, F. Pascale and J. F. Torres

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In situ X-ray study of hydrothermally prepared titanates and silicotitanates

A. Clearfield, A. Tripathi and D. Medvedev

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Catalysts of de novo disulfide bond formation

D. Fass, E. Gross, N. Heldman and E. Vitu

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Synthetic crystallography

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A perspective on the crystal structures of high pressure elements and their properties

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Some new insights in to the mechanisms of fullerene and nanotube formation

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Protein kinase inhibition and substrate recognition

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Crystallography in inorganic solid-state chemistry

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The importance of structure in the design of lithium battery materials

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Pore-forming toxins

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Pressure induced complexity in the elements

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Electrostatic and related properties from accurate charge density analyses

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Structural and functional studies of large macromolecular assemblies

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Microbeam diffraction using high energy synchrotron radiation

L. Margulies, H. Poulsen and D. J. Jensen

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New possibilities for structure determination of biomolecular complexes

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Bound ligands to probe the activity of type 2 copper sites in proteins

M. E. P. Murphy

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Crystallochemical basis of synthetic mineral immobilisation

T. White, M. Srinivasan and J. Kim

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Molecular recognition principles in protein-ligand interactions as a prerequisite for the design of specific and selective leads

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Structural studies of macromolecular complexes: cytochrome b₆f

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Metal-organic frameworks: assembly and crystal dynamics of functional materials

M. P. Suh, E. Y. Lee, H. R. Moon and H. J. Choi

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Nano structures studied by convergent beam electron diffraction

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Ultrafast electron crystallography

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Structural studies of amyloid

D. Eisenberg, R. Nelson, M. R. Sawaya, M. Balbirnie, A. Ø. Madsen, C. Riekel, S. Sambashivan, Y. Liu, M. Gingery and R. Grothe

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The surface structure of model catalyst in action investigated by X-ray diffraction

S. Ferrer, M. D. Ackermann, O. Robach, B. L. M. Hendriksen, I. Popa and J. Frenken

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Strategies and design principles in biomineralization

L. Addadi and S. Weiner

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Optimizing your crystals - is it really worth the time?

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Improvement of crystal quality by time controlled annealing

V. Stojanoff, A. Vahedi-Faridi and J. I. Yeh

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Designed ankyrin repeat proteins as tools for the crystallization of proteins

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Effect of crystal size and cooling method on cryoprotection and data quality

C. Schall, U. Chinte, B. Shah and L. Hanson

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Data mining and machine learning for improved crystallization success - expectations and reality

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The amazing versatility of proteins - structural polymorphism and evolution

A. M. Gronenborn, I.-J.L. Byeon and J. M. Louis

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The mechanisms of conversion of proteins into amyloid fibrils

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Structural changes in the bacterial toxin pneumolysin during pore formation

S. Tilley, E. Orlova, R. Gilbert, P. Andrew and H. Saibil

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Obeying Anfinsen: a serpin that folds to the most stable state

J. C. Whisstock, Q. Zhang, R. H. P. Law, K. Ruzyla, J. A. Irving, L. Cabrita, K. F. Fulton, A. M. Lesk, A. M. Buckle, J. Rossjohn and S. P. Bottomley

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Spontaneous resolutions in halogen bonded fluorinated networks

P. Metrangolo, H. Neukirch, T. Pilati and G. Resnati

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Invariom modeling for improving absolute structure determination

M. Strumpel, M. Schaefer, T. Koritsanszky and B. Dittrich

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Optical topographies of chiral structures

W. Kaminsky and B. Kahr

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Nonlinear optical properties of chiral polymers and systems

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Some reminiscences of non-centrosymmetric structures

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Modifying nucleation kinetics of polymorphic crystals in bulk and emulsion states

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Controlling crystal polymorphism: from stability prediction to crystallization process design

S. M. Reutzel-Edens

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Crystal structure prediction: theory, applications and challenges

F. J. J. Leusen

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Polymorphism in co-crystals and pharmaceutical co-crystals

M. Zaworotko and V. Peddy

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An exploration of polymorphism in molecular crystals using high pressure

C. R. Pulham, F. P. A. Fabbiani, D. R. Allan, A. J. Davidson, W. G. Marshall and S. Parsons

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Structural transitions in perovskites: successes of a group theoretical approach

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Phase transitions in relaxor ferroelectric based solid solutions

D. Pandey and A. K. Singh

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The phase diagram of Ca_2-xSr_xRuO₄: crystal structure and physical properties

M. Braden, O. Friedt, O. Schumann, J. Baier, P. Steffens, M. Kriener, T. Lorenz, F. Bouree, G. André, A. Gukasov, P. G. Radaelli, S. Nakatsuji and Y. Maeno

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Volume collapse at the Jahn-Teller transition in LaMnO₃

T. K. Chatterji, B. Ouladdiaf and F. Fauth

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Nucleation and growth mechanisms in solid-solid phase transitions

S. Leoni and D. Zahn

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Application of X-ray diffraction in the forensic science laboratory of Stuttgart Germany

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Soil mineralogy and other properties in forensic investigations

R. W. Fitzpatrick and M. Raven

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Applications of XRD in forensic casework

W. Heijnen, A. van de Craats, J. de Koeijer, L. Koomen and M. Warmerdam

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X-ray chemical analysis for forensic applications using synchrotron radiation

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The Zintl-Klemm concept applied to cations in oxides. An alternative interpretation of the structures of silicates

A. Vegas, D. Santamaría-Pérez and F. Liebau

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Uranyl selenates: from finite clusters to nanotubules

S. V. Krivovichev, V. Kahlenberg, I. Tananaev and B. Myasoedov

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Molecule-mineral inner-surface interactions in nanoporous silicates

C. A. Geiger and B. A. Kolesov

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TEM and XPS evidences of O/F ordering in NbO₂F

C. Ferraris, T. White, M. Srinivasan, A. di Bona and R. Smart

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Crystal structures and topology of new and rare arsenates

N. V. Zubkova, D. Y. Pushcharovsky, S. J. Teat, E. J. Mac Lean and H. Sarp

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Does the crystal structure of ammonium transporter tell us its function?

X.-D. Li, L. Zheng, D. Kostrewa, S. Bernèche and F. K. Winkler

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Two OMPs: autotranslocation and LPS-deacylation

L. Vandeputte-Rutten, C. J. Oomen, J. Tommassen and P. Gros

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X-ray structures of phospholipids in bovine heart cytochrome c oxidase

H. Aoyama, K. Shinzawa-Itoh, H. Terada, Y. Tadehara, E. Yamashita, T. Sugimura, T. Tsukihara and S. Yoshikawa

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Structure of rhodopsin as a G protein-coupled receptor

J. Li, P. Edwards, G. Schertler and M. Burghammer

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Dephosphorylation of the calcium pump coupled to counterion occlusion

C. Olesen, T. L. Sørensen, R. C. Nielsen, J. Møller and P. Nissen

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XAS and XRD: complementary tools to explore matter under extreme pressure

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Element- and site-specific study of the atomic origin of magnetic hardness in modern magnets

D. Haskel, J. Lang, Z. Islam, A. Cady, G. Srajer, M. Van Veenendaal, P. Canfield and A. Ankudinov

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X-rays to elucidate the structure of catalysts: probing the local and the crystalline structure by XAS and XRD

J.-D. Grunwaldt and A. Baiker

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Structural properties of semiconductor nanostructures determined via X-ray anomalous diffraction (DAFS) and absorption (EXAFS)

M. G. Proietti, J. Coraux, H. Renevier, V. Favre-Nicolin, C. Monat, M. Gendry and B. Daudin

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The power of the multi-disciplinary approaches to the study of minor and trace element incorporation in geo- and technological materials

S. Quartieri, R. Oberti, M. C. Dalconi, F. Boscherini, G. Iezzi and M. Boiocchi

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Time-resolved photocrystallography of short-lived molecular excited states

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Crystal structure prediction with WIEN2k

K. Schwarz and P. Blaha

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Correlation of structures and reactivity of bispidine coordination compounds

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Structure of halofullerenes using experimental and theoretical approaches

S. Troyanov, N. Shustova, A. Popov, I. Ioffe and E. Kemnitz

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The nature of the HB. 3. Towards a comprehensive HB theory

P. Gilli, V. Bertolasi, V. Ferretti and G. Gilli

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Roles of X-ray optics in the next generation X-ray source

M. Yabashi, K. Tamasaku, Y. Tanaka, T. Hara, T. Tanaka, S. Goto, T. Shintake, H. Kitamura and T. Ishikawa

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Ultrafast X-ray studies of structural dynamics

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Imaging of single molecules

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Parabolic refractive X-ray lenses

B. Lengeler, B. Benner, M. Kuhlmann and C. G. Schroer

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Solid state detectors for present and future X-ray sources

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Diffuse scattering and Monte Carlo studies of relaxor ferroelectrics

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Order and disorder in lysozyme crystals caused by the phase transition

K. Harata and T. Akiba

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X-ray and neutron diffuse scattering by cation and anion deficient zirconia

I. Kaiser-Bischoff, F. Frey and H. Boysen

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Diffuse scattering study of 2D superstructure in a T' electron-doped cuprate superconductor

B. J. Campbell, S. Rosenkranz, P. J. Chupas, H. J. Kang, P. Dai, Y. Kurita, S. Komiya and Y. Ando

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Cooperative evolution: a new algorithm for refining disordered structures

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Application of symmetry to magnetism and its consequences for crystallography

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CrysFML: a library to develop crystallographic programs in Fortran 95. Powder diffraction examples

J. Rodríguez-Carvajal and J. González-Platas

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Peter Piper picked a problem trickier than most. Can computer science solve the problem Peter Piper picked?

S. J. L. Billinge

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Single crystal quality structures from polycrystalline samples

G. B. M. Vaughan, H. O. Sorensen, S. Schmidt and H. F. Poulsen

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'Pushing the boundaries' of differential evolution in SDPD

S. Y. Chong and M. Tremayne

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Layered compounds: from modular description to rational design

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Recurrent modules in modular structures

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Refinement of partially disordered OD structures

J. Hybler and S. Durovic

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Incommensurately modulated structure in natural melilites

L. Bindi and P. Bonazzi

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Modular approach applied to tailoring of bismuth-containing layered perovskites

D. O. Charkin, I. V. Kul'bakin and D. N. Moskvin

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Crystal structure of Rv0813c reveals a new family of putative FABPs

W. Shepard, A. Haouz, A. Buschiazzo, J. M. Betton, S. T. Cole and P. Alzari

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Chasing the function of hypothetical proteins

O. Herzberg, G. Gilliland, J. Orban, A. Howard and J. Moult

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Functional and structural proteomics of SARS: defining a rational response to emerging diseases

J. Joseph, A. Brooun, B. Neuman, E. Abola, J. Stevens, K. Saikatendu, M. Johnson, M. Recht, M. Kraus, M. Nelson, R. Burrer, S. Coon, V. Subramanian, W. Li, A. Godzik and I. Wilson

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Whole-cell project of Thermus Thermophilus HB8 toward atomic-resolution biology

S. Kuramitsu, A. Ebihara, M. Kanagawa, N. Nakagawa, R. Masui, K. Murayama, T. Terada, M. Shirouzu, K. Miki and S. Yokoyama

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Structural proteomics: a rich source of purified proteins for functional assays

A. Edwards, E. Kuznetsova, M. Proudfoot, S. A. Sanders, C. F. Gonzalez, O. V. Litvinova, A. V. Savchenko, C. H. Aroowsmith and A. F. Yakunin

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Dynamics of glassy materials by high resolution inelastic X-ray scattering

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Collective dynamics of liquid metals: from simple to extremely non-simple

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Vibrational dynamics of iron in proteins

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High-resolution inelastic X-ray scattering of materials of geophysical interest

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Phonon dispersions in fcc δ-Pu-Ga by high resolution inelastic X-ray scattering

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Multipolar interactions in structural chemistry and biology

F. Diederich, K. Müller and R. Paulini

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Carbonyl⋯carbonyl interactions are structurally ubiquitous and important

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Small molecules and macromolecules make contact: messages from protein structures to atomic resolution

A. Schmidt and V. S. Lamzin

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Protein-protein interactions in the cyanobacterial KaiABC circadian clock

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Unusual ion coordination in membrane channels and CH hydrogen bonds in enzyme catalysis

W. L. Duax, V. Pletnev, M. Glowka and R. Huether

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Structure determination of zeolites: making all the pieces fit

K. G. Strohmaier, M. Afeworki, G. J. Kennedy and D. L. Dorset

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Structural characterisation and properties of new microporous materials

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Direct localization of atoms in nanoporous powders by resonant contrast diffraction

J.-L. Hodeau, H. Palancher, C. Pichon, J. Lynch, B. Rebours, J.-F. Berar and J. Rodriguez-Carvajal

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Structural characterisation of encapsulated nanoparticles inside mesoporous MCM-48 with XRD, TEM and EXAFS

B. Marler, H. Gies, M. Bandyophadyay, O. Korsak, A. Birkner, K. V. Klementiev, M. W. E. van den Berg and W. Grünert

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Zeolite and MCM nano- and mesoporous structures

O. I. Lebedev, D. Liang and G. Van Tendeloo

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Nowotny chimney ladders and giant cubic structures: electron driven interfaces

D. Fredrickson, S. Lee, R. Hoffmann, J. T. Schmidt and J. Sun

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Ordering as occupational modulations, and their superspace description

J. M. Perez-Mato and L. Elcoro

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Flexible local crystal chemistry and its (modulated) consequences

R. Withers, F. Brink, L. Norén and Y. Liu

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Incommensurate crystallographic shear structure of Ba_xBi_2-2xTi_4-xO_11-4x (x = 0.275)

Y. Michiue, A. Yamamoto, M. Onoda, A. Sato, T. Akashi, H. Yamane and T. Goto

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Solving modulated crystals of profilin:actin

G. Borgstahl, C. Murphy, J. Lovelace, K. Narayan, C. Svensson, U. Lindberg and C. Schutt

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Phasing via full pattern powder decomposition by Monte Carlo and Patterson methods

C. Giacovazzo, A. Altomare, R. Caliandro, C. Cuocci, A. G. Moliterni and R. Rizzi

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Ab-initio structure solution without the use of atomicity

G. Oszlányi and A. Süto

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A DS5 (direct-searcher automatic system version 5) program for small molecules running on Windows PCs

K. Okada and B. Ploenpit

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Maximising the information obtainable from diffraction experiments

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Small molecule crystallographic computing - what is the future?

D. J. Watkin, R. I. Cooper and S. Pantos

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Insights into deformation mechanisms from in-situ diffraction experiments

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Strain mapping methods and instruments: recent advances and future implications

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Contribution of numerical simulation to stress evaluation by neutron or synchrotron diffraction

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Study of elasto-pastic deformation in Mg alloy using synchrotron radiation

M. Golshan, D. Laundy, S. Yan Zhang, W. Vorster, D. Dini, A. Korsunsky and D. Latham

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Depth-resolved strain measurements by energy-variable X-ray diffraction

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Diffraction imaging of the yeast cell: first results

D. Shapiro, P. Thibault, T. Beetz, V. Elser, M. Howells, C. Jacobsen, J. Kirz, E. Lima, H. Miao, A. M. Neiman and D. Sayre

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Imaging magnetic nanostructures by X-ray holography

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Prospects for X-ray diffraction imaging of single biological molecules

S. P. Hau-Riege

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Imaging of atom clusters by hard X-ray free electron laser pulses

Z. Jurek, G. Faigel, G. Oszlanyi and M. Tegze

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Three-dimensional data merging of randomly oriented continuous diffraction patterns

G. Huldt and L. Csenki

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Development of a high-throughput structure determination pipeline at BM14

M. A. Walsh, L. Launer, H. Belrhali, J.-B. Reiser and H. Caserotto

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Automating crystallographic structure determination calculations

W. F. Anderson, J. S. Brunzelle, G. Minasov and L. Shuvalova

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HT structure determination at SER-CAT: five structures in 23 hours

J. P. Rose, Z.-J. Liu, L. R. Chen, W. H. Zhou, D. Lee, D. Lin, W. Tempel, Z.-Q. Fu and B. C. Wang

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The integration of data reduction and structure solution - from diffraction images to an initial model in minutes

W. Minor, M. Cymborowski, M. Chruszcz and Z. Otwinowski

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Medium throughput protein crystallography: limiting steps in the pipeline

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Blowing hot and cold and its effect on some crystals

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Photo-induced molecular switching: neutron diffraction studies

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Photo excited state crystallography of iodo-bridged dicopper(I) complex

Y. Ozawa, S. Yoshida, M. Mitsumi, K. Toriumi, N. Yasuda, K. Tsuge, H. Araki and Y. Sasaki

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Multitemperature X-ray diffraction analysis in the study of phase transitions, molecular dynamics and crystal disorder

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Melting-point variation in isomeric dibromobenzenes

K. F. Dziubek and A. Katrusiak

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Solving organic structures from powder diffraction: news from the FOX

V. Favre-Nicolin and R. Cerny

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Molecular crystal structures from low-resolution powder diffraction data: reliability and validation of the results obtained

V. V. Chernyshev

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Close contact penalty functions in direct space methods and energetic considerations in structure refinement

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Differential thermal expansion and laboratory capillary X-ray powder diffraction: progress, practicalities and performance

P. Fernandes, A. J. Florence, N. Shankland, A. R. Kennedy, W. David and K. Shankland

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Rapid structure solution using global optimisation and distributed computing

K. Shankland, T. Griffin, A. Markvardsen, W. David and J. van de Streek

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Fabricating novel symmetry nanoscale systems using quasicrystal surfaces

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Maximum or minimum density principle determines the bulk terminations of quasicrystals?

Z. Papadopolos and G. Kasner

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Diffuse scattering and phasons in the i-Zn-Mg-Sc phase and its 1/1 approximant

M. de Boissieu, T. Ishimas and S. Francoual

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A high pressure high temperature study of Co-rich d-Al-Co-Ni

G. Krauss, Q. Gu, S. Katrych and W. Steurer

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Mesoscopic Archimedean tilings in polymeric stars

Y. Matsushita, W. Kawashima, A. Noro, A. Takano, N. Tanaka and T. Dotera

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Development of very-high rate and resolution neutron detectors in DETNI

B. Gebauer, S. S. Alimov, A. Brogna, S. Buzzetti, W. Dabrowski, T. Fiutowski, M. Klein, C. Petrillo, F. Sacchetti, C. J. Schmidt, H. K. Soltveit, C. Schulz, R. Szczygiel, U. Trunk, C. Turconi and T. Wilpert

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A direct-conversion Se-based 2D-detector for protein crystallography

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Protein crystallography with the PILATUS 1M detector

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A new high-speed, photon-counting X-ray area detector

R. Durst, B. Becker, Y. Diawara, D. Khazins, S. Medved, V. Sedev, K. Smith, T. Thorson and G. Wachter

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Dead-time in X-ray photon counting detectors

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Chrysotile, a naturally occurring nanotube material

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Solid state NMR crystallography of inorganic materials

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Combined XRPD and spectroscopic study of molecules hosted in zeolitic channels

C. Lamberti, C. Prestipino, M. Milanesio, G. Marra, A. N. Fitch and G. Artioli

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Diffraction study of the semiconducting Cu₂(Se,Te)₃-(Ga,In)₂(Se,Te)₃ systems

J. M. Delgado, J. Contreras, G. Marín, S. M. Wasim and C. Rincón

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The growth and morphology of diamond crystals

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How the RCSB validates PDB structures

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A systematic study of flexibility in protein structures and its implications in protein structure prediction

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Bioinformatics approach to characterization of SGNH/GDSL-hydrolases

B. Kojic-Prodic, F. Kovacic, I. Lescic, S. Wilhelm, S. Tomic and K.-E. Jaeger

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Validation and classification of protein structures

M. J. Sippl, C. Weichenberger, M. Wiederstein and S. Suhrer

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ESPript/ENDscript: sequence and 3D information from protein structures

P. Gouet, X. Robert and E. Courcelle

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Plastic visions in art and science

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M.C. Escher and the crystallographers

D. Schattschneider

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Ancient crystalline materials for the arts of beauty

G. Tsoucaris and P. Walter

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Art in crystallography in art

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Diffusion of guests into non-porous crystals

J. L. Atwood, L. J. Barbour and P. K. Thallapally

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Sandwiches and cavities: the supramolecular chemistry of hemimellitic acid

S. H. Dale, A. E. L. Coombs, W. Clegg, M. R. J. Elsegood and S. Kainth

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Supramolecular coordination chemistry - the challenge of the outer sphere

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Structure control by hydrogen bonding to anions and coordination to cations

J. W. Steed and D. R. Turner

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Molecular-level devices and machines

V. Balzani, A. Credi and M. Venturi

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Exploiting preferred orientation to resolve the intensities of overlapping reflections

L. Kocher, L. B. McCusker and C. Baerlocher

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New strategies for the ab-initio structure solution in EXPO2005

A. G. Moliterni, A. Altomare, R. Caliandro, M. Camalli, C. Cuocci, C. Giacovazzo and R. Rizzi

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Are well known phase diagrams really well known?

R. E. Dinnebier

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Structure solution of thermal decomposition compounds using laboratory X-rays

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Structure solution of single-element molecules from pair distribution function

P. Juhas, D. M. Cherba, P. M. Duxbury, W. Punch and S. J. L. Billinge

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Exploring the configurational landscape of biomolecular systems under extreme conditions

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Probing two heads configuration of heavy meromyosin by high-pressure SAXS technique

T. Fujisawa, S. Kuwamoto, Y. Maéda and Y. Okamoto

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SAXS investigations of conformation and stability of eye lens proteins under pressure

S. Finet, F. Skouri-Panet and A. Tardieu

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When macromolecular crystallography meets high pressure techniques...

E. Girard, R. Kahn, M. Mezouar, A.-C. Dhaussy, T. Lin, J. E. Johnson and R. Fourme

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High pressure cooling of protein crystals without cryoprotectants

C. U. Kim and S. M. Gruner

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Ab-initio quantum-mechanical calculation of electron charge-density in crystals

R. Orlando, B. Civalleri, R. Dovesi and P. Ugliengo

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Beyond ∇²ρ_b: chemical bond analysis using the local form of the source function

C. Gatti, L. Bertini and F. Cargnoni

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Thermal motion analysis via modern probability methods

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Images of unpaired electron density in molecular crystals obtained using experimentally constrained wavefunctions

D. Jayatilaka, A. Whitton, S. Pillet, Y. Pontillon and C. Lecomte

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Holographic principles of molecular structure and electron density calculations

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Recent aspects of the theory of oriented crystal associations

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Non-merohedral twinning in small molecule and protein crystallography

R. Herbst-Irmer

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Additional reflections and polytypic sequences in polygonal serpentine

C. Viti, M. Logar, M. Mellini and E. Mugnaioli

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Order-disorder, polytypes and twinning in the crystal structure of vurroite

D. Pinto, E. Bonaccorsi, E. Makovicky and T. Balić-Žunić

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Simulation of a polytypic family from an incommensurately modulated member

A. Arakcheeva and G. Chapuis

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Non-nucleoside inhibitors of NS5B polymerase from HCV, genotypes 1b and 2a

M. James, B. Biswal, M. Wang, M. Cherney, L. Chan, C. Yannopoulos, D. Bilimoria, O. Nicolas and J. Bedard

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Crystal structures of SARS coronavirus proteins

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Structure, mechanism and specificity of FMDV 3C protease

S. Curry, J. Birtley, S. Knox, A. Jaulent, P. Brick and R. Leatherbarrow

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HIV reverse transcriptases: structural basis for inhibition and drug resistance

D. Stammers, A. Stamp, P. Chamberlain and J. Ren

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Structure-based vaccine design of human rhinovirus: HIV chimeras as candidate AIDS vaccines

E. Arnold, Y. V. Frenkel, D. A. Oren, S. A. Hughes, D. A. Elsasser, A. D. Clark Jr, P. A. Velasco, J. Ding and G. F. Arnold

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Transport out of the nucleus and beyond: molecular mechanisms

E. Conti, F. Bono, A. Cook, F. Glavan, E. Lorentzen, M. Jinek and J. Ebert

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Cse1: the structure of an exportin in its closed, cytosolic state

A. Cook, E. Fernandez, D. Lindner, J. Ebert, G. Schlenstedt and E. Conti

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Cracking of the targeting signal embedded in mitochondrial presequences

D. Kohda, T. Obita, M. Igura, T. Ose, T. Endo and K. Maenaka

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Vps29: a phosphoesterase fold that acts as an interaction scaffold in the assembly of retromer

B. M. Collins, C. F. Skinner, M. N. J. Seaman, P. R. Evans and D. J. Owen

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Crystallization of molybdate-binding protein of Xanthomonas Citri

C. S. Perez, A. Balan, L. C. S. Ferreira, B. G. Guimaraes, J. F. Medrano and J. A. Barbosa

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Understanding and using solution chemistry to direct crystal nucleation

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Molecular tectonics: from tectons to networks

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Testing the reliability of the self-complementary noncovalent interactions: supramolecular implications and supramolecular design

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Recognition of weak interactions at the gas-crystal interface

A. Comotti, S. Bracco and R. Simonutti

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Peptide-based organic microporous materials

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Recent developments in protein structure analysis from powder diffraction data

R. B. Von Dreele

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Molecular replacement with powder diffraction data

J. Wright, I. Margiolaki, G. Fox, A. Markvardsen and A. Fitch

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Protein powder diffraction: why bother?

C. Gilmore and W. Dong

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Development of powder diffraction methods for macromolecular crystallography

I. Margiolaki, J. Wright, S. Basso, A. Fitch, G. C. Fox, M. Schiltz, P. Pattison and R. Von Dreele

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Protein measurements on a laboratory powder diffractometer

S. Prugovecki, D. Beckers, T. Degen and B. Prugovečki

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Structural paths for the high-pressure phase transitions of AgI

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The fifth element in the periodic table, boron: do we know the ground state structure?

T. Ogitsui, G. Galli and F. Gygi

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Oxides under pressure: from densified silica to the rheology of the Earth's mantle

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Novel high-pressure phases: theory and experiment

A. R. Oganov, S. Ono, R. Martonak, A. Laio, P. Raiteri and M. Parrinello

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MgSiO₃ post-perovskite at D'' conditions

R. M. Wentzcovitch, T. Tsuchiya and J. Tsuchiya

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Crank - new methods in automated structure solution

S. R. Ness, R. A. G. de Graaff, J. P. Abrahams and N. S. Pannu

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Parallel data processing for high throughput X-ray structure determination

G. Wolf, H. Axelrod, H. van den Bedem, H.-J. Chiu, M. D. Miller, C. L. Rife, Q. Xu and A. M. Deacon

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Iterative model building and evaluation with statistical density modification

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Automated operation of protein crystallography beamlines at the SPring-8

M. Yamamoto, G. Ueno, R. Hirose, K. Ida and T. Kumasaka

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Automated protein structure determination with BnP

W. Furey, L. Pasupulati, S. Potter, H. Xu, R. Miller and C. M. Weeks

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Integrated use of synchrotron and neutron diffraction to monitor residual stress evolution in welded aerospace structures

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Crystallographic texture of semi-finished products

H.-G. Brokmeier

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Dynamic diffraction effects in X-ray and neutron stress analysis

I. C. Noyan, E. Ustundag, M. Daymond and H. F. Yan

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Charge ordering and magnetic structure in Fe₃BO₅

P. Bordet and E. Suard

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Determining Pb/Bi distributions using high-energy resonant scattering at K edges

P. L. Lee, Y. Zhang, S. D. Shastri, D. Shu, D.-Y. Chung, M. G. Kanatzidis and A. P. Wilkinson

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Integrins, focal adhesions and all that

R. C. Liddington

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The chaperone-usher pathway of Pilus Biogenesis: structural basis of the assembly process and of host recognition

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Structural relays in adhesion signaling

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Complementing pathogens or structural insights into pathogen evasion of the complement system

S. M. Lea, P. Roversi, F. Cordes, B. Prosser and S. Johnson

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Factor XI structure reveals a novel receptor mediated activation pathway

J. Emsley, P. McEwan, E. Papagrigoriou and P. Walsh

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Structural studies of the CLD from aggrecan

A. Lundell, A. Aspberg and D. Logan

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Eukaryotic translesion synthesis DNA polymerases: structure and function

A. K. Aggarwal, D. T. Nair, J. Trincao, S. N. Uljon, R. E. Johnson, C. R. Escalante, T. A. Edwards, S. Prakash and L. Prakash

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Mechanism for de novo RNA synthesis by T7 RNA polymerase

W. Yin and W. D. Kennedy

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Structural basis for RNA-regulated gene expression

J. A. Doudna, I. J. MacRae and K. Zhou

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Structural basis for specific recognition of the UsnRNP m₃G-cap by snurportin1

R. Ficner, A. Strasser, A. Dickmanns and R. Lührmann

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Structural basis for antigene and antisense duplexes with modified nucleotides

E. C. M. Juan, T. Kurihara, J. Kondo, T. Ito, Y. Ueno, A. Matsuda and A. Takénaka

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Porosity in molecular crystals

L. J. Barbour, L. Dobrzanska and G. O. Lloyd

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Exploring structures and structural phenomena: the derived crystal packing model

C. Gervais, M. Pauchet and G. Coquerel

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Crystal structure analysis and solid form selection in the pharmaceutical industry

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Different reasons for packing with Z'=2: 4-nitroimidazole derivatives

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Directed assembly and covalent capture of supramolecular architectures in the solid state

L. R. MacGillivray, T. Friscic, D. B. Varshney, G. S. Papaefstathiou, T. D. Hamilton and Q. Chu

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Time-resolved X-ray topography study on growth of 180° ferroelectric domains

Y. S. Chu, A. Tkachuk, A. Menzel and H. You

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In-situ observation of surface kinetics during MBE growth using synchrotron X-ray diffraction

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In-situ observation of elementary growth steps on a protein crystal, surface diffusion of protein molecules and dislocations inside a protein crystal

G. Sazaki, M. Okada, T. Matsui, H. Higuchi, T. Watanabe, K. Tsukamoto and K. Nakajima

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Interface crystallography of a growing interface: KDP{101} and {100}

E. Vlieg and D. Kaminski

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X-ray diffractometer for in-situ and real-time monitoring of MOCVD

A. Kharchenko, J. Bethke, J. Woitok, K. Lischka, K. Schmidegg, A. Bonanni, C. Simbrunner and H. Sitter

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Synthesis of nano-polycrystalline diamond and related hard materials using multianvil apparatus

T. Irifune, H. Sumiya, H. Yusa and T. Inoue

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Combined diffraction and Raman studies on incommensurately modulated host-guest structures of elements

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High-pressure behavior of feldspathoids: the case of analcite

G. D. Gatta, F. Nestola and T. Boffa Ballaran

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New high-pressure forms of simple salts - sulfates, formates, and acetates

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Hydrogen storage in molecular compounds

W. Mao and H. Mao

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Microbeam diffraction of hierarchical nanocomposites

O. Paris, P. Fratzl, A. Gourrier, H. Gupta, W. Wagermaier, D. Loidl, H. Peterlik, M. Burghammer and C. Riekel

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Engineered bone from bone marrow stromal cells: a structural study by an advanced X-ray microdiffraction technique

A. Cedola, M. Mastrogiacomo, C. Giannini, A. Guagliardi, V. Komlev, R. Cancedda, F. Rustichelli and S. Lagomarsino

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Polychromatic microdiffracion measurements of mesoscale structure and dynamics

G. Ice and B. C. Larson

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SR X-ray microdiffraction systems at SPring-8: present status and applications

Y. Kagoshima, T. Koyama, K. Fukuda, H. Takano, Y. Tsusaka and J. Matsui

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Hard X-ray nanoprobe with refractive X-ray lenses

C. Schroer, O. Kurapova, J. Patommel, P. Boye, J. Feldkamp, B. Lengeler, M. Burghammer, C. Riekel and L. Vincze

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High-energy synchrotron radiation for charge density and materials science experiments

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Charge density studies of ultra high resolution protein structures

B. Guillot, A. Lagoutte, C. Jelsch, A. Podjarny and C. Lecomte

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Hypervalency - experimental charge density uncovers a false concept

D. Stalke, D. Leusser, N. Kocher and J. Henn

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Measurements of electron densities in solids

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Orbital-wise decomposition of magnetic Compton profiles and spin moments in UGe2

Y. Sakurai, M. Itou, E. Yamamoto, Y. Haga and Y. Onuki

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Allostery and heteroinhibition of human thymidylate synthase

L. Lebioda, L. Lovelace and S. H. Berger

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Structural basis for substrate channelling of a fatty acid β-oxidation multienzyme complex

M. Ishikawa, D. Tsuchiya, T. Oyama, Y. Tsunaka and K. Morikawa

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Structural biology of cytochromes P450

P. A. Williams, J. Cosme, D. M. Vinkovic, A. Ward, H. Angove, P. Day and H. Jhoti

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The structure of yeast phosphofructokinase 1

W. Rypniewski, K. Banaszak, I. Attinost and G. Kopperschlaeger

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Molecular basis for MSD and catalytic mechanism of the human formylglycine generating enzyme

M. G. Rudolph, T. Dierks, A. Dickmanns, B. Schmidt, K. von Figura and R. Ficner

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Estimating protein fold using wide-angle solution scattering data

R. F. Fischetti, L. Makowski and D. J. Rodi

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Cryo-electron microscopy of the ribosome: methods of fitting, and inference of dynamics

J. Frank, H. Gao, W. Li and J. Sengupta

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Structure of the acrosomal bundle, a biological machine, at 9.5 Å resolution

M. Schmid, M. B. Sherman, P. Matsudaira and W. Chiu

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Beyond the structure: how to deal with structural disorder

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The organization of the organic structural framework in the enamel biomineralization processes

G. Falini, S. Fermani, C. Du and J. Moradian-Oldak

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High connectivity framework polymers: a new co-ordination chemistry

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Crystals and nanostructures: a unique class of tunable inorganic-organic frameworks

J. Li and X. Huang

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New molecular architectures of copper imidazolates and triazolates

X.-M. Chen, J.-P. Zhang and X.-C. Huang

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Influence of the substituent in the crystal packing of copper(II)-malonates

J. Pasán, J. Sanchiz, C. Ruiz-Pérez, F. Lloret and M. Julve

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Hydrogen storage in metal-organic frameworks

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Electrochemical materials - structure in action

K. Edström, S. Nordlinder, I. Baglien and T. Gustafsson

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PDF and NMR study of ordering in the positive electrode material Li(NiMn)_0.5O₂

J. Bréger, N. Dupré, P. J. Chupas, P. L. Lee, T. Proffen, J. B. Parise and C. P. Grey

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Hydrogen storage in light complex hydrides - structural studies

B. C. Hauback and H. W. Brinks

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Structural analysis of La₂Mo₂O₉-based fast oxide-ion conductors

P. Lacorre, G. Corbel, Y. Laligant, F. Goutenoire and E. Suard

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Interstitial oxygen in oxy-apatites

M. A. G. Aranda, L. Leon-Reina and E. R. Losilla

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Phase transformation in FeO under deep mantle conditions

T. Yagi and N. Miyajima

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Compressibility and structural evolution of post-perovskite phase under pressure

T. S. Duffy, A. Kubo, S. R. Shieh, G. Shen and V. B. Prakapenka

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Refinement of high pressure metrology to 150 GPa

A. Dewaele, P. Loubeyre and M. Mézouar

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Shock-induced superheating-melting and geophysical Implications

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Predicting crystal structures of new high-pressure mineral phases

C. W. Glass, A. R. Oganov and N. Hansen

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Laser-plasma X-ray sources and their applications

D. Boschetto, K. T. Phuoc and A. Rousse

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How do signaling photoreceptors respond to light?

K. Moffat, S. Anderson, S. Rajagopal, V. Srajer, R. Pahl, H. Ihee, M. Schmidt and J. Key

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Femtosecond electron diffraction: making the "molecular movie"

R. J. D. Miller, J. R. Dwyer, C. T. Hebeisen, R. E. Jordan, M. Harb and R. Ernstorfer

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The mechanism of coherent phonon generation

X. Wang, H. Park, S. Nie, R. Clinite and J. Cao

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Time-resolved diffraction studies of the combustion synthesis of NiAl/TiC composite

C. Curfs, A. E. Terry, G. B. M. Vaughan, J. Turrillas, D. P. Riley, E. H. Kisi, M. A. Rodriguez and Å. Kvick

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Hydrophobic polyelectrolytes: combined small-angle neutron and X-ray scattering studies

M. Rawiso, J. Combet and F. Boué

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Utility of absolute calibration in SANS and SAXS studies of polymers and colloids

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The structure of DNA+cationic liposome aggregates studied using SAXS and SANS

D. Uhríková, M. Hanulová, N. Kucerka, A. Islamov, S. S. Funari and P. Balgavý

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The subunit arrangement of the type I restriction modification enzyme M.AhdI

P. Callow, G. Kneale and P. Timmins

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Nanostructure and ordering in magnetic liquids probed by SAXS and SANS

A. Hoell, A. Heinemann, M. Kammel and A. Wiedenmann

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Intermediate filaments: from the elementary dimer structure to the complete filament architecture

S. V. Strelkov, L. Kapinos, S. Ivaninskii, L. Kreplak, H. Herrmann and U. Aebi

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Structural basis of actin filament nucleation and processive capping by a formin homology 2 domain

D. R. Tomchick, T. Otomo, C. Otomo, S. C. Panchal, M. Machius and M. K. Rosen

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Active site coupling in multienzyme complexes

R. Frank, C. Titman, V. Pratap, R. Perham and B. Luisi

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The structure of the RC-LH1 'core' complex from Rhodopsuedomonas Palustris

R. J. Cogdell, A. T. Gardiner, J. Southall, C. J. Law, T. D. Howard, A. W. Roszak and N. W. Isaacs

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3D rearrangement of proteins in the tail of bacteriophage T4 on infection of its host

M. G. Rossmann, P. G. Leiman, P. R. Chipman, V. A. Kostyuchenko, S. Kanamaru, F. Arisaka and V. V. Mesyanzhinov

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An archaeometric study of lead-white pigment and its production using neutron diffraction

D. Visser, W. Kockelmann and L. Carlile

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Powder diffraction in art and archaeology

E. Dooryhée, P. Martinetto, M. Anne, J.-L. Hodeau, M. S. del Rio and P. Walter

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X-ray powder microdiffraction: useful tool in investigation of wall painting layers

V. Simova, P. Bezdicka, J. Hradilova, D. Hradil, E. Kotulanova and T. Grygar

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Colouring and opacifying agents in Roman glass: a multi-technique analytical approach

R. Arletti, S. Quartieri, G. Sabatino, M. Triscari and G. Vezzalini

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Maya Blue: a long lasting mystery revealed

G. Chiari and R. Giustetto

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Microcrystal X-ray diffraction and MAS NMR studies of zeolties

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Combined X-ray and neutron charge density studies on C-H activation catalysts

W. Scherer, B. Pedersen and G. S. McGrady

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Structure and dynamics of co-ordination compounds by neutron scattering

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Location of a 4-coordinate H atom via neutron diffraction

R. Bau, M. Yousufuddin, Z. Hou, O. Tardif, J. Baldamus, S. A. Mason and G. J. McIntyre

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Neutron cryocrystallography of proteins

M. P. Blakeley, A. J. Kalb (Gilboa), J. R. Helliwell and D. A. A. Myles

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Subgrain size-distributions, dislocation structures, stacking- and twin faults and vacancy concentrations in crystalline materials determined by X-ray line profile analysis

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Microstructural studies of nanocrystalline materials using WPPM

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Structural studies of nanocrystalline metals

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Size anisotropy and lognormal size distribution in the powder diffraction whole pattern fitting

N. Popa and D. Balzar

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Development of a NIST SRM 1979 nano-crystallite size standard for broadening of X-ray line profiles

N. Armstrong, J. P. Cline, J. Ritter and J. Bonevich

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Single crystal studies of the incommensurate composite structure of Rb-IV

L. F. Lundegaard, M. McMahon, C. Hejny, S. Falconi and R. Nelmes

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Structural and vibrational studies of solid ammonia to 120 GPa

F. Datchi, S. Ninet, M. Gauthier and A. M. Saitta

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Phase transitions in transition metal monooxides: interplay between structural, magnetic, and electronic properties

L. S. Dubrovinsky, I. Y. Kantor, A. P. Kantor, C. McCammon, N. A. Dubrovinskaya, I. N. Goncharenko and W. Crichton

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Successive alternation of the propagation direction of the inner shell ordering by pressure in a Cd-Yb 1/1 approximant crystal

T. Watanuki, A. Machida, T. Ikeda, K. Aoki, H. Kaneko, T. Shobu, T. J. Sato and A. P. Tsai

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Combining Laue diffraction with white-beam single-crystal EXAFS

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New likelihood-based phasing methods in Phaser

R. J. Read, A. J. McCoy and L. C. Storoni

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Broken symmetries in macromolecular crystallography

M. Schiltz and G. Bricogne

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Statistical direct methods of phase determination

H. Xu, C. M. Weeks and H. A. Hauptman

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Direct use of SAD phase information in automated model building and refinement

P. Skubák and N. S. Pannu

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Hybrid programming in crystallography: Phenix.refine and Phenix.hyss

R. W. Grosse-Kunstleve, P. V. Afonine and P. D. Adams

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Quantum mechanical basis of conceptual chemistry

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Construction or refinement of approximate reduced density matrices

J.-M. Gillet, P. Becker, B. Courcot and S. Ragot

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Atomic and bond topological properties of strained carbon ring and cage systems

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Chemical bonding in hypervalent silicon and germanium compounds

A. Korlyukov, K. A. Lyssenko and M. Y. Antipin

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Ribitol and xylitol: explaining the differences in physical chemical properties

A. Ø. Madsen and S. Larsen

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How to deal with pathological crystals of macromolecules

A. Wlodawer, I. Botos, N. La Ronde-Le Blanc and Z. Dauter

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Phasing at resolution higher than the experimental one

R. Caliandro, B. Carrozzini, G. L. Cascarano, L. De Caro, C. Giacovazzo and D. Siliqi

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A challenging 90 residue problem for X-ray crystallography: the ²F1-³F1 module pair of human fibronectin

E. Rudiño-Piñera, J. R. Potts, R. B. G. Ravelli, G. Sheldrick and E. F. Garman

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NCS and normal modes ensembles solve difficult MR problem

S. Trapani and J. Navaza

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Disorder and twinning: new equations and applications to the structure determination of proteins from the carboxysome shell

T. Yeates, C. Kerfeld, M. Sawaya, S. Tanaka, M. Beeby and M. Phillips

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Protein-protein complexes in cell adhesion

E. Y. Jones, A. R. Aricescu, W.-C. Hon, C. Siebold and W. Lu

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Activating the molecule of mass destruction

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Structure and mechanism of RecBCD

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Molecular basis for the allosteric inhibition of JNKs by the peptide fragment from the scaffolding protein JIP1

Y.-S. Heo, S.-K. Kim, C. I. Seo, Y. K. Kim, B.-J. Sung, H. S. Lee, J. I. Lee, S.-Y. Park, J. H. Kim, K. Y. Hwang, Y.-L. Hyun, Y. H. Jeon, S. Ro, Y. Kwon, J. M. Cho and T. G. Lee

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Structural and functional insight into cell-defending non-specific nucleases

H. S. Yuan, K.-C. Hsia, L. G. Doudeva, H. Huang, W.-Z. Yang and W.-C. Chu

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Self-dual tilings and interpenetrating periodic nets

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Sphere packings with exceptional properties

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Knotted nets and weavings - from 2D hyperbolic to 3D Euclidean patterns

S. Hyde, S. J. Ramsden and V. Robins

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The nomenclature of interpenetration

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Computer analysis and classification of entanglements in crystal structures

V. A. Blatov, L. Carlucci, G. Ciani, D. M. Proserpio and I. A. Baburin

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Simultaneous local and long range structure determination: application to in-situ studies

P. J. Chupas and C. P. Grey

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Qualitative and quantitative applications of non-ambient X-ray diffractometry

R. Suryanarayanan

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In-situ high temperature microstructural transformations of oxide epitaxial thin films

R. Guinebretière, R. Bachelet, A. Boulle and P. Thomas

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Anomalous thermal expansion in cyanide-bridged molecular framework materials

K. W. Chapman and C. J. Kepert

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In situ synchrotron XRD studies of combustion processes

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Intermediate range chemical ordering in H₂O, Si and Ge under pressure

C. J. Benmore, R. T. Hart, Q. Mei, D. L. Price, J. Yarger, C. A. Tulk and D. D. Klug

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Evolution of the structure of amorphous ice - from LDA through HDA to VHDA

R. Martonak, D. Donadio and M. Parrinello

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Structure of high-pressure liquids: X-ray diffraction and RMC modelling

S. Kohara, Y. Akahama, Y. Ohishi, L. Temleitner, L. Pusztai, M. Takata and H. Kawamura

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X-ray diffraction study in liquid Cs up to 9.8 GPa

S. Falconi, L. F. Lundegaard, C. Hejny and M. McMahon

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CdSb under pressure: compound decomposition, new phase formation and amorphization

V. F. Degtyareva, O. Degtyareva and R. J. Hemley

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Electron diffraction from a beam of laser-aligned proteins: progress report

U. Weierstall, D. Starodub, J. C. H. Spence and B. Doak

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Methods development and software engineering for 2D electron crystallography

A. Philippsen, A. Schenk, G. Signorell, W. Kukulski and A. Engel

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Atomic model of microsomal glutathione transferase 1 from electron crystallography

P. J. Holm, P. Bhakat, C. Jegerschöld, N. Gyobu, K. Mitsuoka, Y. Fujiyoshi, R. Morgenstern and H. Hebert

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Structural features of cyclodextrin inclusion complexes

A. Kawaguchi and J. Kawasaki

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In situ X-ray scattering studies of nanomaterial growth dynamics in aerosols

G. Beaucage, H. K. Kammler, R. Jossen, S. E. Pratsinis, T. Narayanan, J. Ilavsky, P. Jemian and D. Londono

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Dynamics of amphiphilic systems probed by highly time-resolved SAS experiments

M. Gradzielski, I. Grillo and T. Narayanan

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Cytochrome C and αTS folding probed by submillisecond continuous-flow SAXS

E. Kondrashkina, O. Bilsel, C. Kayatekin, T. Irving and C. R. Matthews

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Spin chirality in non-centrosymmetric MnSi as probed by polarised neutrons

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Near field heterodyne X-ray speckles

M. Giglio, R. Cerbino, M. A. C. Potenza and L. Peverini

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Structural basis of HIV-1 neutralization: implications for vaccine design

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Structural basis of ligand recognition by the collectins

A. Shrive, C. Martin, I. Burns, J. Paterson, J. Martin, U. Kishore, K. Reid and T. Greenhough

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Do sharks have a new antibody lineage?

V. Streltsov and S. Nuttall

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The structure of CD3∊γ in complex with the therapeutic antibody, OKT3

M. Dunstone, L. Kjer-Nielsen, L. Kostenko, L. Ely, T. Beddoe, N. Mifsud, A. Purcell, A. Brooks, J. McCluskey and J. Rossjohn

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Structural insights into the central complement component C3

P. Gros, B. J. C. Janssen, E. G. Huizinga, H. C. A. Raaijmakers, A. Roos and M. R. Daha

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Structural studies on carboxysomes

C. A. Kerfeld, M. R. Sawaya, S. Tanaka, M. Beeby, J. Laidman and T. O. Yeates

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Structure and function of RNase E and the RNA degradosome assembly

M. J. Marcaida, A. Callaghan, W. Scott, M. Symmons, V. Chandran, K. McDowall, J. Stead and B. Luisi

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Crystal structures of proteins involved in membrane traffic

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The structure of a mitochondrial peptidasome

T. Eneqvist and K. A. Johnson

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Molecular machines and tropical pathogens

W. Hol, J. Deng, J. Abendroth, D. Mitchell, M. Yanez, C. Roach, B. Krumm and S. Turley

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New synthetic approaches towards supramolecular multimetallic systems with interesting magnetic properties

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High spin and photomagnetic high spin molecules

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Crystal structure-mobility correlation in TTF based organic field-effect transistors

C. Rovira, M. Mas-Torrent, P. Hadley, S. T. Bromley and J. Veciana

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Dual-function molecular crystal with [Fe^III(C₂O₄)Cl₂]^- chain anion

B. Zhang, Z. Wang, D. Zhu and H. Kobayashi

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Crystal engineering on organic pigments

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Static and dynamic pair correlation functions determined by neutron scattering and inelastic correction to total scattering

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The local structure of ice VII determined by neutron total scattering

M. Guthrie, C. L. Bull, R. J. Nelmes, J. S. Loveday, T. Strässle and S. Klotz

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Medium range ordering of local polarizations in Pb(Mg_1/3Nb_2/3)O₃

I.-K. Jeong, T. W. Darling, J. K. Lee, T. Proffen, R. H. Heffner, J. S. Park, K. S. Hong, W. Dmowski and T. Egami

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Getting the most from total scattering

M. Tucker, M. Dove, D. Keen, A. Goodwin, S. Wells and Q. Hui

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Characterisation of nanoparticles

R. B. Neder and V. I. Korsunskiy

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Electromagnetic wave tunneling through a barrier with periodical structure

M. A. Navasardyan and A. H. Gevorgyan

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Holographic methods for surface crystallography

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X-ray diffraction from semiconductor nanostructures

J. Stangl, V. Holy, A. Hesse, T. Schülli and G. Bauer

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Interaction of NO and CO with surface of Pd nanoclusters studied by XRD

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Three dimensional charge density measurements at surfaces

R. Feidenhans'l, O. Bunk, J. Ciston and L. D. Marks

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Assessing lattice energy minimisation for crystal structure prediction

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A hybrid method for the accurate energy ranking of molecular crystals

M. A. Neumann and M.-A. Perrin

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Exploring polymorphism: the case of benzene

P. Raiteri, R. Martonàk and M. Parrinello

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Progress in crystal structure prediction for diastereomeric salts

P. G. Karamertzanis and S. L. Price

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Inorganic structure prediction with GRINSP

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Prospects for neutron diffraction under extreme pressure conditions

C. A. Tulk, D. Locke, J. Parise, J. Xu, G. E. Ice, I. Swainson, L. Cranswick, R. Hemley and H.-K. Mao

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ISIS crystallography on TS-II: what can we do with 60 kW?

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Hydrogen and hydration sensitive structural biology

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Shaping the future of neutron powder diffraction

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Neutron protein crystallography (nPX) development: higher molecular weight capability

J. R. Helliwell, H. U. Ahmed, M. P. Blakeley and J. Habash

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Nucleosome core and compact nucleosome array structures

T. Richmond, C. Davey and T. Schalch

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Structural view of the clamp-loading mechanism onto DNA

K. Morikawa, T. Miyata, H. Suzuki, T. Oyama, K. Mayanagi and Y. Ishino

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X-ray crystal structures of the E. coli ribosome

J. H. D. Cate, B. S. Schuwirth, M. Borovinskaya and C. Hau

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Structural analysis of the L7/12 ribosomal stalk

M. C. Wahl, M. Diaconu, U. Kothe, F. Schlünzen, N. Fischer, J. Harms, A. G. Tonevitski, H. Stark and M. V. Rodnina

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Ribosomal crystallography reveals co-translational trafficking by eubacterial trigger factor

D. Baram, E. Pyetan, A. Sittner, T. Auerbach, H. Rozenberg and A. Yonath

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NMR and PXRD analysis of the structure of a new hydrous layer silicate

H. Gies and X. Wang

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Adventures in solving structures of inorganic compounds using powder diffraction data

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New cathodes for solid oxide fuel cells studied by powder diffraction: the system (A_1-xA'_x)FeO₃

K. Vidal, L. M. Rodríguez-Martínez, M. L. Nó, T. Rojo, A. Laresgoiti and M. I. Arriortua

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Crystal structure of the superconducting layered cobaltite Na_xCoO₂.yD₂O

D. N. Argyriou, P. G. Radaelli, C. J. Milne, N. Aliouane, L. C. Chapon, A. Chemseddine, J. Veira, S. Cox, N. D. Mathur and P. A. Midgley

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Structural studies of the A₃CoNb₂O₉ '1:2' ordered perovskites (A = Ca²⁺, Sr²⁺, Ba²⁺)

V. P. Ting, Y. Liu, L. Norén, R. L. Withers, D. J. Goossens and C. Ferraris

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Structural diversity and properties of oxydiacetate and thiodiacetate Mn complexes

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Structure and sense of enantioselection of rhodium complexes of P-chiral diphosphines

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Understanding stereoselective atom-transfer reactions of chiral ruthenium complexes

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14-Electron metal complexes stabilized by M⋯η³-H₂C agostic interactions

W. Baratta, C. Mealli, E. Herdtweck, A. Ienco, S. A. Mason, P. Rigo and S. Stoccoro

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Asymmetric hydrogenation: novel Rh(I) catalysts and predictive DFT calculations

G. J. Gainsford, A. Falshaw, C. Lensink and S. White

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Investigating fast solid state reactions with time-resolved constant wavelength neutron powder diffraction at D20

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Time-resolved studies on materials using synchrotron radiation at the ESRF

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In-situ X-ray diffraction studies into pressure acid leaching of lateritic ores

N. V. Y. Scarlett, I. Madsen and B. Whittington

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In-situ measurement of cation ordering in electroceramics

R. Ibberson, P. Mallinson, J. Claridge and M. Rosseinsky

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Phase transitions in metal hydrides by in-situ synchrotron powder diffraction with high time-resolution

R. Cerny and J.-M. Joubert

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Quantitive morphological characterization of nanostructure arrays by scanning probe microscopy

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Ripple structure of ion beam induced Si wafers

J. Grenzer, U. Pietsch, S. Hazra, T. K. Chini and M. K. Sanyal

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Direct observation of a H₂ molecule swallowed by open-mouthed C₆₀

H. Sawa, Y. Murata, M. Murata and K. Komatsu

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Anomalous X-ray scattering methods for structure investigations of semiconductor nanostructures

V. Holý, J. Stangl, G. Bauer, T. Schülli and T. H. Metzger

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Magnetic imaging of biquadratic coupling in ferromagnetic bilayers

G. Srajer, D. Haskel, J. C. Lang, C. K. Stevenson, Y. Choi, J. S. Jiang and S. D. Bader

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Towards the routine application of computing system Jana2000

M. Dusek and V. Petricek

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Modulation functions of aperiodic crystals determined by the maximum entropy method

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Ab initio solution of incommensurately modulated structures by charge flipping

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Pyrrhotites revisited in superspace with ab-initio calculations insights

Z. Izaola, L. Elcoro, S. Gonzalez, A. García and J. M. Perez-Mato

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New tool based on the superspace concept to discover structure relations

I. Orlov and G. Chapuis

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Analysis of small-angle scattering data from block copolymer micelles using models based on Monte Carlo simulations

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Theoretical treatment and practical aspects of systems with preferred orientation

C. Burger, H. Zhou, B. S. Hsiao and B. Chu

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Structural biology studies coupling SAXS with crystallography and NMR

P. Vachette, D. Durand, S. Raibaud, F. Dardel, V. Dubosclard, F. Fieschi and E. Pebay-Peyroula

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Methods for quaternary and domain structure analysis by small angle scattering

M. Petoukhov and D. Svergun

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The long-wavelength limit of the structure factor of mixed metaphosphate glasses

R. Kranold, G. Walter and U. Hoppe

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AChBP structures for understanding ligand binding in nicotinic receptors

T. K. Sixma, P. H Celie, R. Klaassen, P. van Nierop, S. E. van Rossum-Fikkert and A. B. Smit

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Classical and non-classical structure-based drug design

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Structure based drug design of novel inhibitors of cGMP phosphodiesterase, PDE5

C. Phillips and D. G. Brown

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Structure-guided drug discovery for protein kinases using fragment-based lead identification/lead optimization

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Structural basis of multi-functional lipocalin-type prostaglandin D₂ synthase

M. Miyano, H. Ago, K. Aritake, D. Irikura, T. Kumasaka, T. Inoue, M. Yamamoto, Y. Urade and O. Hayaishi

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CIF2CML - automatic processing of chemical crystallography in XML/CML

P. Murray-Rust and S. Tyrrell

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The role of data ontologies in CIF deposition and access

S. Hall, N. Spadaccini and J. Westbrook

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CIFFOLD: managing long lines in CIF

K. Mitev, G. Todorov and H. J. Bernstein

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A relational database approach to report generation

J. Kaercher, A. Leonard and M. Ruf

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Structure integration with function, taxonomy and sequences (SIFTS)

G. J. Swaminathan, S. Velankar, P. McNeil, A. Suarez, D. Barrell, J. Jacobsen and K. Henrick

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Mechanically induced reactivity of molecular crystals: chemistry (almost) without solvents

F. Grepioni, M. Curzi, M. Lusi and D. Braga

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Solid-solid reactions of xanthenols with unsaturated hydrocarbons

L. R. Nassimbeni, M. R. Caira, E. Curtis, H. Su and B. Taljaard

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Structural and thermochemical studies of lattice inclusion hosts

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Acta Cryst. (2005). A61, c111
doi: 10.1107/S0108767305095334