N-(1-萘基)琥珀酰亚胺分子间相互作用的计算机模拟

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聚体和三聚体结构, 其中二聚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聚体结构的最低能量构象. 对较大体系的三聚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.

Computer Simulation of Intermolecular Interaction of N-(1-naphthyl)-succinimide

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 in solution and the dimer calculated in this study, showed that the intermolecular interaction played an important role in the crystallization process in solution. The result might shed light on the intermolecular interaction of N-(1-naphthyl)-succinimide supermolecules and the mechanism research of crystallization in solution.