Development of search technique for crystal polymorphism with conformational polymorphs

虽然晶体多晶型是决定药物功效和功能材料物理性质的最重要因素之一，但仅基于化学式的预测仍然存在突出问题。在这项工作中，我们已经开发了一个高效和详尽的搜索技术，考虑到构象多态性的多态晶体结构相结合，我们原来的算法（构象空间搜索和晶体计算）。对一组已知晶体结构进行了重复性盲测，并在剑桥晶体数据中心举办的晶体结构预测竞赛中进行了验证，最终对67%的目标晶体结构进行了正确的重复。

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.