Development of search technique for crystal polymorphism with conformational polymorphs

晶体多态性是决定药物疗效和功能材料物理性能的重要因素之一，但仅基于化学式的预测仍存在突出的问题。在这项工作中，我们结合我们的原始算法（构象空间搜索和晶体计算），开发了一种考虑构象多态性的高效、详尽的多态晶体结构搜索技术。在剑桥晶体学数据中心举办的晶体结构预测竞赛中，对一组已知的晶体结构进行了盲测，结果表明，我们的方法可以正确地再现67%的目标晶体结构。

Although crystal polymorphism is one of the most important factors that determine an efficacy of medicine and physical property of functional materials, the prediction based only on chemical formula is still in outstanding problems yet. In this work, we have developed an efficient and exhaustive search technique for polymorphic crystal structures considering conformational polymorphism by combination of our original algorithms(conformational space search and crystal calculation). Blind test on the reproducibility of our method has been examined to a set of the known crystal structures, which are used in a competition of crystal structure prediction hosted by Cambridge Crystallographic Data Centre, and finally 67% of the target crystal structures can be reproduced correctly.