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
收藏
页码：3529 / 3538
页数：10
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