应用可极化偶极-偶极作用模型快速计算分子间非键作用强度.docVIP

应用可极化偶极-偶极作用模型快速计算分子间非键作用强度 王长生 李晓蕾 高希婵 辽宁师范大学化学化工学院 X 关注成功！ 加关注后您将方便地在 我的关注中得到本文献的被引频次变化的通知！ 新浪微博 腾讯微博 人人网 开心网 豆瓣网 网易微博 摘????要： 非键作用广泛存在于生物体系中, 对生物分子的结构和性能有重要影响, 快速准确预测这些非键作用强度具有重要科学意义.为了实现快速计算分子间非键作用强度, 提出了可极化偶极-偶极作用模型.为了进一步测试可极化偶极-偶极作用模型的适用范围, 将该模型应用于更多的含有有机和生物小分子的非键复合物体系.计算结果表明:可极化偶极-偶极作用模型的预测结果很好地重复了高精度从头计算计算结果, 其预测能量时的计算精度至少与M06-2X和M06-2X-D3方法计算精度相当, 优于AMBER99和AMOEBA方法.说明可极化偶极-偶极作用模型可望在生物分子体系的分子模拟领域得到应用. 关键词： 键偶极; 偶极-偶极作用; 极化作用; 非键作用; 分子模拟; 作者简介：王长生 (1963-) , 男, 辽宁大连人, 辽宁师范大学教授, 博士, 博士生导师. 收稿日期：2017-08-15 基金：国家自然科学基金资助项目 Rapid calculation of the intermolecular nonbonded interaction strength by using the polarizable dipole-dipole interaction model WANG Changsheng LI Xiaolei GAO Xichan School of Chemistry and Chemical Engineering, Liaoning Normal University; Abstract： Nonbonded interactions are known to play key roles in determining the structures, properties, and functions of biomolecules.The ability to accurately and efficiently simulate these nonbonded interactions is critical for the computer simulation of biological processes.The polarizable dipole-dipole interaction model has been formulated in our laboratory to rapidly and accurately estimate the nonbonded interaction strength in biosystems.In this paper, the polarizable dipole-dipole interaction model is applied to systems containing organic and small biomolecules to further check the models utility.The results prove that the polarizable dipole-dipole interaction model reproduced the equilibrium intermolecular distances and interaction energies in good agreement with those yielded by the high quality ab initio methods.The calculation precision for interaction energies is at least equal to M06-2 Xand M06-2 X-D3 methods, and outperforms the AMBER99 and AMOEBA methods, demonstrating the model may serve as a new tool for biological process simulations. Keyword： bond dipole; dipole-dipole interaction; polarization interaction; nonbonded interaction; molecular modeling; Received：