QM/MM-Based Energy Decomposition Analysis Method for Large Systems

被引：1

作者：

Xiong, Xuewei ^{[1
,2
,3
]}

Friedman, Ran ^{[4
]}

Wu, Wei ^{[1
,2
,3
]}

Su, Peifeng ^{[1
,2
,3
]}

机构：

[1] Xiamen Univ, State Key Lab Phys Chem Solid Surfaces, Fujian Prov Key Lab Theoret & Computat Chem, Xiamen 361005, Fujian, Peoples R China

[2] Xiamen Univ, Coll Chem & Chem Engn, Xiamen 361005, Fujian, Peoples R China

[3] Innovat Lab Sci & Technol Energy Mat Fujian Prov I, Xiamen 361005, Peoples R China

[4] Linnaeus Univ, Dept Chem & Biomed Sci, SE-39182 Kalmar, Sweden

来源：

JOURNAL OF PHYSICAL CHEMISTRY A | 2024年 / 128卷 / 18期

基金：

中国国家自然科学基金;

关键词：

DENSITY-FUNCTIONAL THEORY; FORCE-FIELD; INTERMOLECULAR INTERACTIONS; BASIS-SETS; MOLECULAR-INTERACTIONS; PERTURBATION-THEORY; WATER MODEL; AB-INITIO; CHARMM; GUI;

D O I：

10.1021/acs.jpca.4c00183

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

In this work, a QM/MM-based EDA method, called GKS-EDA(QM/MM), is proposed. As an extension of GKS-EDA, this scheme divides the total interaction energy into electrostatic, exchange-repulsion, polarization, and correlation/dispersion terms. GKS-EDA(QM/MM) can be applied to describe the interactions of large-scale systems combined with various QM/MM platforms. By using the examples of a hydrated hydronium ion complex in water solution, the barnase-barstar complex, and MMP-13-pyrimidinetrione in a metalloprotein, the capability of GKS-EDA(QM/MM) for various interactions in large systems is validated.

引用

页码：3529 / 3538

页数：10

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