Crystallization of lysozyme with (R)-, (S)- and (RS)-2-methyl-2,4-pentanediol

Stauber, M.; Jakoncic, J.; Berger, J.; Karp, J.M.; Axelbaum, A.; Sastow, D.; Buldyrev, S.V.; Hrnjez, B.J.; Asherie, N.

doi:10.1107/S1399004714025061

Acta Crystallographica Section D
Acta Crystallographica
Section D BIOLOGICAL CRYSTALLOGRAPHY

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Figure 3
The conformations of MPD from MD simulations in vacuo. (a) (R)-MPD at 300 K; (b) (R)-MPD at 370 K; (c) (S)-MPD at 300 K; (d) (S)-MPD at 370 K. In (a) the dashed lines mark the nine bins used in the free-energy calculations. The red circles are the nine locally stable conformers obtained from quantum-chemical calculations; the corresponding label for each conformer is shown in bold. The results of the simulated-annealing experiments lie within the green squares.

BIOLOGICAL
CRYSTALLOGRAPHY

ISSN: 1399-0047

Volume 71| Part 3| February 2015| Pages 427-441

doi:10.1107/S1399004714025061

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