Fragment molecular orbital calculation using the RI-MP2 method
Fragment molecular orbital calculation using the RI-MP2 method
复制标题
DOI：
10.1016/j.cplett.2009.04.045
复制
发表时间：
2009-05-25
影响因子：
2.8
通讯作者：
Kuwata, Kazuo
中科院分区：
文献类型：
--
作者：
Ishikawa, Takeshi;Kuwata, Kazuo
将等元二阶Moller-Plesset摄动理论（RI-MP2）的解析引入片段分子轨道（FMO）方法中，开发了RI-MP2方法的程序。通过小肽的测试计算，证明了RI-MP2方法与FMO方案在两种生物分子体系中的性能：人类免疫缺陷病毒1型蛋白酶与洛匹那韦分子和朊病毒蛋白与GN8分子。这些计算表明，使用RI-MP2方法进行FMO计算比普通FMO计算有很大的优势。(C) 2009 Elsevier b.v.版权所有
The resolution of the identity second-order Moller-Plesset perturbation theory (RI-MP2) was introduced into the fragment molecular orbital (FMO) method, where the program of the RI-MP2 method was newly developed. After some test calculations with a small peptide, the performance of the RI-MP2 method with the FMO scheme was demonstrated for two biomolecular systems: the human immunodeficiency virus type 1 protease with the lopinavir molecule, and the prion protein with the GN8 molecule. These calculations showed the great advantage of FMO calculations using the RI-MP2 method over ordinary FMO calculations. (C) 2009 Elsevier B. V. All rights reserved.