Conformational Change in Molecular Crystals: Impact of Solvate Formation and Importance of Conformational Free Energies
Conformational Change in Molecular Crystals: Impact of Solvate Formation and Importance of Conformational Free Energies
复制标题
分子晶体的构象变化：溶剂化物形成的影响和构象自由能的重要性
DOI：
10.1021/acs.cgd.1c00833
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发表时间：
2021
影响因子：
3.8
通讯作者：
Wright S
中科院分区：
文献类型：
--
作者：
Wright S
分子构象的变化及其与晶体多态的关系已经在以前的工作中得到了很好的证明。然而，就我们所知，溶剂形成对分子构象的影响从来没有被探索过。使用剑桥结构数据库并结合分子模拟，我们深入了解了溶剂形成对化合物所采用的构象的影响，以及这种构象是否与其整齐形式中发现的不同(S)。通常，分子越灵活，在形成溶剂时发生构象变化的几率就越高。没有关于异构体的相对稳定性及其在溶剂或整齐形式中被观察到的可能性的趋势。通常，溶剂-整齐形式对中的构象能量差很小(<；5kJ/mol)，当观察到较大的能量差(>；15kJ/mol)时，当在模拟中同时考虑溶剂和热效应时，这些能量差可以显著减小。这突出了计算构象能量中的热贡献以及考虑环境影响的重要性。总体而言，我们发现溶剂-整齐形式对中的构象变化反映了多态中的构象变化行为。
Changes in molecular conformation and its relationship with crystal polymorphism have been well documented in previous work. To the best of our knowledge, however, the effect of solvate formation on molecular conformation has never been explored. Using the Cambridge Structural Database in combination with molecular modeling, we provide insights into the impact of solvate formation on the conformation adopted by a compound and whether such conformation is different to that found in its neat form(s). Typically, the more flexible a molecule is, the higher the chances that conformational change occurs upon solvate formation. There are no trends as to the relative stability of conformers and their likelihood to be observed in either the solvates or the neat forms. Typically, conformer energy differences in solvate-neat form pairs are small (<5 kJ/mol) and when larger energy differences are observed (>15 kJ/mol), these can be reduced significantly when both solvent and thermal effects are considered in the simulations. This highlights of the importance of computing thermal contributions in conformer energies as well as accounting for environmental effects. Overall, we find that conformational change in solvate-neat form pairs mirrors the behavior of conformational change in polymorphism.
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影响因子：
3.8
作者：
Basford, Patricia A.;Cameron, Christopher A.;Cruz-Cabeza, Aurora J.
通讯作者：
Cruz-Cabeza, Aurora J.
制药工业中的多晶型现象
影响因子：
3.3
作者：
D. Craig
通讯作者：
D. Craig
模拟构象多晶型物中分子间和分子内氢键的相互作用。
DOI：
10.1063/1.2937446
发表时间：
2008
期刊：
The Journal of chemical physics
影响因子：
--
作者：
P. Karamertzanis;G. Day;G. Welch;J. Kendrick;F. Leusen;M. Neumann;S. Price
通讯作者：
S. Price
影响因子：
5.8
作者：
Kazantsev, Andrei V.;Karamertzanis, Panagiotis G.;Cruz-Cabeza, Aurora J.
通讯作者：
Cruz-Cabeza, Aurora J.
影响因子：
1.7
作者：
Park, Hee Jun;Kim, Min-Soo;Hwang, Sung-Joo
通讯作者：
Hwang, Sung-Joo