Building quantum mechanics quality force fields of proteins with the generalized energy-based fragmentation approach and machine learning-Reference-Cited by-同舟云学术

Building quantum mechanics quality force fields of proteins with the generalized energy-based fragmentation approach and machine learning

Published:2022 Issue:3 Volume:24 Page:1326-1337
ISSN:1463-9076
Container-title:Physical Chemistry Chemical Physics
language:en
Short-container-title:Phys. Chem. Chem. Phys.

Author:

Cheng Zheng¹,Du Jiahui¹,Zhang Lei¹,Ma Jing¹^ORCID,Li Wei¹^ORCID,Li Shuhua¹^ORCID

Affiliation:

1. Key Laboratory of Mesoscopic Chemistry of Ministry of Education, Institute of Theoretical and Computational Chemistry, School of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Nanjing University, Nanjing, 210023, P. R. China

Abstract

We propose a protocol to construct a machine learning force field for proteins with QM quality at the cost of some QM calculations on subsystems.

Funder

National Natural Science Foundation of China

Publisher

Royal Society of Chemistry (RSC)

Subject

Physical and Theoretical Chemistry,General Physics and Astronomy

Link

http://pubs.rsc.org/en/content/articlepdf/2022/CP/D1CP03934B

Reference67 articles.

1. Implementation of the CHARMM Force Field in GROMACS: Analysis of Protein Stability Effects from Correction Maps, Virtual Interaction Sites, and Water Models