摘要
采用Cerius2软件中的Polymorph模块,预测5′-鸟苷酸的晶体结构。采用蒙特卡罗模拟退火方法在晶格能超曲面上搜索晶体可能的堆垛方式;基于堆垛相似性,有选择性的将这些可能的结构划分成各个特征组;在所有自由度上对每一特征结构进行优化;对优化后的各个结构再次分组排除重复;根据晶格能对最后得到的结构进行排序,得到5′-鸟苷酸最可能的空间群为P212121。
The crystal structure prediction of 5＇-GMP was performed using Polymorph in Cerius2. A fast and reliable Monte Carlo simulated annealing process （MC-SA） was used to search for probable crystal packing alternatives on lattice energy hypcr-surfacc; Optionally, these potential structures were clustered into unique groups based on packing similarity. The geometry of each unique structure was optimized with respect to all degrees of freedom or with rigid body constraints where the relative distance between a group of atoms are fixed; the optimized structures were clustered again to remove duplicates; the final structures were ranked according to lattice energy. Finally,the most likely stable space group of 5＇-GMP was found to be P21 21 21 .
出处
《化学工业与工程》
CAS
2008年第4期340-343,358,共5页
Chemical Industry and Engineering
