量子力学/分子力学/连续介质溶剂化模型：二阶莫勒-普莱塞特微扰理论。

Quantum mechanical/molecular mechanical/continuum style solvation model: second order Møller-Plesset perturbation theory.

作者信息

Thellamurege Nandun M, Si Dejun, Cui Fengchao, Li Hui

机构信息

Department of Chemistry, University of Nebraska-Lincoln, Lincoln, Nebraska 68588, USA.

出版信息

J Chem Phys. 2014 May 7;140(17):174115. doi: 10.1063/1.4873344.

DOI:10.1063/1.4873344

PMID:24811633

Abstract

A combined quantum mechanical/molecular mechanical/continuum (QM/MM/C) style second order Møller-Plesset perturbation theory (MP2) method that incorporates induced dipole polarizable force field and induced surface charge continuum solvation model is established. The Z-vector method is modified to include induced dipoles and induced surface charges to determine the MP2 response density matrix, which can be used to evaluate MP2 properties. In particular, analytic nuclear gradient is derived and implemented for this method. Using the Assisted Model Building with Energy Refinement induced dipole polarizable protein force field, the QM/MM/C style MP2 method is used to study the hydrogen bonding distances and strengths of the photoactive yellow protein chromopore in the wild type and the Glu46Gln mutant.

摘要

建立了一种结合量子力学/分子力学/连续介质（QM/MM/C）风格的二阶莫勒-普莱塞特微扰理论（MP2）方法，该方法纳入了诱导偶极可极化力场和诱导表面电荷连续介质溶剂化模型。对Z向量方法进行了修改，以包括诱导偶极和诱导表面电荷来确定MP2响应密度矩阵，该矩阵可用于评估MP2性质。特别是，为此方法推导并实现了解析核梯度。使用具有能量精修的辅助模型构建诱导偶极可极化蛋白质力场，QM/MM/C风格的MP2方法用于研究野生型和Glu46Gln突变体中光活性黄色蛋白质发色团的氢键距离和强度。