N-(1-萘基)琥珀酰亚胺分子间相互作用的计算机模拟.pdf

理化学学报(Wuli Huaxue Xuebao) 630 Acta Phys. Chim. Sin., 2007, 23(5) ：630-634 May [Articles] N (1 萘基)琥珀酰亚胺分子间相互作用的计算机模拟 伟 李贺先 王 颖 杨海龙 王国昌 (南开大学高分子化学研究所, 功能高分子材料教育部重点实验室, 天津 300071) 摘要： 对分子间相互作用比较复杂的N (1 萘基)琥珀酰亚胺进行理论计算时, 提出了将溶液构建和随机构象搜 索相结合的多分子相互作用体系构建方法, 可以简单而准确地得到二 体和三 体结构, 其中二 体结构和采 用分子对接方法得到的结果完全一致. 经密度泛函理论计算, 得到了在真空条件下二 体结构的最低能量构象. 对较大体系的三 体结构采用高精度分子力学进行了理论计算. 通过分子间相互作用对分子构象的影响讨论了 溶液结晶过程中N (1 萘基)琥珀酰亚胺分子构象变化, 为该化合物结晶机理的深入研究提供重要依据. 关键词： 分子间相互作用; N (1 萘基) 琥珀酰亚胺; 超分子体系; 分子对接 中图分类号： O641 Computer Simulation of Intermolecular Interaction of N (1 naphthyl) succinimide YUAN Wei LI He Xian WANG Ying YANG Hai Long WANG Guo Chang (Key Laboratory of Functional Polymer Materials of the Ministry of Education, Institute of Polymer Chemistry, Nankai University, Tianjin 300071, P. R. China) Abstract ： The dimer and trimer of N (1 naphthyl) succinimide, NaS, molecules were constructed using a combination method of solvate building and conformational random searching performed in the Sybyl software, and the dimer thus obtained agreed well with the structure of the lowest energy provided by the docking method. Density function theory (DFT) simulation of the dimer of NaS could gain the minimum energy conformation, and the study of the molecular mechanics in high level on the trimer was carried out to obtain the stable conformation of lower energy. The difference between the dominant conformation i