Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.
Towards crystal structure prediction of complex organic compounds--a report on the fifth blind test.
复制标题
DOI：
10.1107/s0108768111042868
复制
发表时间：
2011-12
期刊：
影响因子：
--
通讯作者：
Zhitkov IK
中科院分区：
文献类型：
--
作者：
Bardwell DA;Adjiman CS;Arnautova YA;Bartashevich E;Boerrigter SX;Braun DE;Cruz-Cabeza AJ;Day GM;Della Valle RG;Desiraju GR;van Eijck BP;Facelli JC;Ferraro MB;Grillo D;Habgood M;Hofmann DW;Hofmann F;Jose KV;Karamertzanis PG;Kazantsev AV;Kendrick J;Kuleshova LN;Leusen FJ;Maleev AV;Misquitta AJ;Mohamed S;Needs RJ;Neumann MA;Nikylov D;Orendt AM;Pal R;Pantelides CC;Pickard CJ;Price LS;Price SL;Scheraga HA;van de Streek J;Thakur TS;Tiwari S;Venuti E;Zhitkov IK
晶体结构预测的第五次盲测的结果，这表明具有更大的挑战性和灵活的分子的重要成功，提出和讨论。继先前晶体结构预测盲测（CSP 1999、CSP 2001、CSP 2004和CSP 2007）的成功之后，在剑桥晶体学数据中心组织了第五个此类合作项目（CSP 2010）。参与小组使用了一系列方法，以评估当前计算方法预测六种有机分子晶体结构的能力，这些有机分子被选为该盲测的目标。前四个目标，两个刚性分子，一个半柔性分子和1：1盐，符合CSP 2007的目标标准，而最后两个目标属于两个新的挑战性类别-更大，更灵活的分子和具有不止一种多晶型物的水合物。每个小组为每个目标提交了三个预测。每个目标至少有一个成功的预测，两个小组能够成功预测大的柔性分子的结构作为他们的第一名提交。结果表明，虽然没有像CSP 2007中那样多的小组成功预测了三个最小分子的结构，但现在有证据表明，色散校正密度泛函理论（DFT-D）等方法能够可靠地做到这一点。研究结果还强调了更复杂的系统所带来的许多挑战，并表明仍有一些问题需要克服。
The results of the fifth blind test of crystal structure prediction, which show important success with more challenging large and flexible molecules, are presented and discussed. Following on from the success of the previous crystal structure prediction blind tests (CSP1999, CSP2001, CSP2004 and CSP2007), a fifth such collaborative project (CSP2010) was organized at the Cambridge Crystallographic Data Centre. A range of methodologies was used by the participating groups in order to evaluate the ability of the current computational methods to predict the crystal structures of the six organic molecules chosen as targets for this blind test. The first four targets, two rigid molecules, one semi-flexible molecule and a 1:1 salt, matched the criteria for the targets from CSP2007, while the last two targets belonged to two new challenging categories – a larger, much more flexible molecule and a hydrate with more than one polymorph. Each group submitted three predictions for each target it attempted. There was at least one successful prediction for each target, and two groups were able to successfully predict the structure of the large flexible molecule as their first place submission. The results show that while not as many groups successfully predicted the structures of the three smallest molecules as in CSP2007, there is now evidence that methodologies such as dispersion-corrected density functional theory (DFT-D) are able to reliably do so. The results also highlight the many challenges posed by more complex systems and show that there are still issues to be overcome.