Development and Application of Quantum Mechanics/molecular Mechanics Methods with Advanced Polarizable Potentials

Overview

Journal Wiley Interdiscip Rev Comput Mol Sci

Specialty Biochemistry

Date 2021 Aug 9

PMID 34367343

Citations 9

Authors

Jorge Nochebuena

Sehr Naseem-Khan

G Andres Cisneros

Affiliations

Soon will be listed here.

Abstract

Quantum mechanics/molecular mechanics (QM/MM) simulations are a popular approach to study various features of large systems. A common application of QM/MM calculations is in the investigation of reaction mechanisms in condensed-phase and biological systems. The combination of QM and MM methods to represent a system gives rise to several challenges that need to be addressed. The increase in computational speed has allowed the expanded use of more complicated and accurate methods for both QM and MM simulations. Here, we review some approaches that address several common challenges encountered in QM/MM simulations with advanced polarizable potentials, from methods to account for boundary across covalent bonds and long-range effects, to polarization and advanced embedding potentials.

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