The seventh blind test of crystal structure prediction: structure generation methods

Hunnisett, L.M.; Nyman, J.; Francia, N.; Abraham, N.S.; Adjiman, C.S.; Aitipamula, S.; Alkhidir, T.; Almehairbi, M.; Anelli, A.; Anstine, D.M.; Anthony, J.E.; Arnold, J.E.; Bahrami, F.; Bellucci, M.A.; Bhardwaj, R.M.; Bier, I.; Bis, J.A.; Boese, A.D.; Bowskill, D.H.; Bramley, J.; Brandenburg, J.G.; Braun, D.E.; Butler, P.W.V.; Cadden, J.; Carino, S.; Chan, E.J.; Chang, C.; Cheng, B.; Clarke, S.M.; Coles, S.J.; Cooper, R.I.; Couch, R.; Cuadrado, R.; Darden, T.; Day, G.M.; Dietrich, H.; Ding, Y.; DiPasquale, A.; Dhokale, B.; van Eijck, B.P.; Elsegood, M.R.J.; Firaha, D.; Fu, W.; Fukuzawa, K.; Glover, J.; Goto, H.; Greenwell, C.; Guo, R.; Harter, J.; Helfferich, J.; Hofmann, D.W.M.; Hoja, J.; Hone, J.; Hong, R.; Hutchison, G.; Ikabata, Y.; Isayev, O.; Ishaque, O.; Jain, V.; Jin, Y.; Jing, A.; Johnson, E.R.; Jones, I.; Jose, K.V.J.; Kabova, E.A.; Keates, A.; Kelly, P.F.; Khakimov, D.; Konstantinopoulos, S.; Kuleshova, L.N.; Li, H.; Lin, X.; List, A.; Liu, C.; Liu, Y.M.; Liu, Z.; Liu, Z.-P.; Lubach, J.W.; Marom, N.; Maryewski, A.A.; Matsui, H.; Mattei, A.; Mayo, R.A.; Melkumov, J.W.; Mohamed, S.; Momenzadeh Abardeh, Z.; Muddana, H.S.; Nakayama, N.; Nayal, K.S.; Neumann, M.A.; Nikhar, R.; Obata, S.; O'Connor, D.; Oganov, A.R.; Okuwaki, K.; Otero-de-la-Roza, A.; Pantelides, C.C.; Parkin, S.; Pickard, C.J.; Pilia, L.; Pivina, T.; Podeszwa, R.; Price, A.J.A.; Price, L.S.; Price, S.L.; Probert, M.R.; Pulido, A.; Ramteke, G.R.; Rehman, A.U.; Reutzel-Edens, S.M.; Rogal, J.; Ross, M.J.; Rumson, A.F.; Sadiq, G.; Saeed, Z.M.; Salimi, A.; Salvalaglio, M.; Sanders de Almada, L.; Sasikumar, K.; Sekharan, S.; Shang, C.; Shankland, K.; Shinohara, K.; Shi, B.; Shi, X.; Skillman, A.G.; Song, H.; Strasser, N.; van de Streek, J.; Sugden, I.J.; Sun, G.; Szalewicz, K.; Tan, B.I.; Tan, L.; Tarczynski, F.; Taylor, C.R.; Tkatchenko, A.; Tom, R.; Tuckerman, M.E.; Utsumi, Y.; Vogt-Maranto, L.; Weatherston, J.; Wilkinson, L.J.; Willacy, R.D.; Wojtas, L.; Woollam, G.R.; Yang, Z.; Yonemochi, E.; Yue, X.; Zeng, Q.; Zhang, Y.; Zhou, T.; Zhou, Y.; Zubatyuk, R.; Cole, J.C.

doi:10.1107/S2052520624007492

Acta Crystallographica Section B
Acta Crystallographica
Section B STRUCTURAL SCIENCE, CRYSTAL ENGINEERING AND MATERIALS

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Figure 5
Molecular dynamics (MD)-based analysis of molecule XXVII conformational ensemble at finite temperature. (a, top) Free energy surfaces corresponding to TIPS A (orange) and B (blue) obtained by biasing the angles ϕ₁ and ϕ₂ shown in the middle. These show different behaviour in both basin shapes and locations. (a, bottom) Equilibrium probability distributions derived from the free energy surfaces with bounding boxes used to calculate the equilibrium probability of each conformational state. These were further divided into three regions over ϕ₁ to account for the configuration of the three isopropyl groups. This results in equilibrium probabilities reported in panels (b) and (c), where the molecular structure of the main conformers is shown associated with the colour corresponding to the appropriate bounding box.

STRUCTURAL SCIENCE
CRYSTAL ENGINEERING
MATERIALS

ISSN: 2052-5206

Volume 80| Part 6| December 2024|

https://doi.org/10.1107/S2052520624007492

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