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

Xuewei Xiong; Ran Friedman; Wei Wu; Peifeng Su

doi:10.1021/acs.jpca.4c00183

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

J Phys Chem A. 2024 May 9;128(18):3529-3538. doi: 10.1021/acs.jpca.4c00183. Epub 2024 Apr 30.

Authors

Xuewei Xiong^{1

2}, Ran Friedman³, Wei Wu^{1

2}, Peifeng Su^{1

2}

Affiliations

¹ The State Key Laboratory of Physical Chemistry of Solid Surfaces, Fujian Provincial Key Laboratory of Theoretical and Computational Chemistry, and College of Chemistry and Chemical Engineering, Xiamen University, Xiamen, Fujian 361005, China.
² Innovation Laboratory for Sciences and Technologies of Energy Materials of Fujian Province (IKKEM), Xiamen 361005, China.
³ Department of Chemistry and Biomedical Sciences, Linnaeus University, 39182 Kalmar, Sweden.

PMID: 38687960
DOI: 10.1021/acs.jpca.4c00183

Abstract

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.