Generating High-Precision Force Fields for Molecular Dynamics Simulations to Study Chemical Reaction Mechanisms Using Molecular Configuration Transformer-Reference-Cited by-同舟云学术

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Generating High-Precision Force Fields for Molecular Dynamics Simulations to Study Chemical Reaction Mechanisms Using Molecular Configuration Transformer

Published:2024-05-17 Issue:21 Volume:128 Page:4378-4390
ISSN:1089-5639
Container-title:The Journal of Physical Chemistry A
language:en
Short-container-title:J. Phys. Chem. A

Author:

Yuan Sihao¹²^ORCID,Han Xu¹^ORCID,Zhang Jun³^ORCID,Xie Zhaoxin¹²,Fan Cheng¹²,Xiao Yunlong¹^ORCID,Gao Yi Qin¹²³^ORCID,Yang Yi Isaac²^ORCID

Affiliation:

1. Institute of Theoretical and Computational Chemistry, College of Chemistry and Molecular Engineering, Peking University, Beijing 100871, China

2. Institute of Systems and Physical Biology, Shenzhen Bay Laboratory, Shenzhen 518132, China

3. Changping Laboratory, Beijing 102200, China

Funder

Ministry of Science and Technology of the People's Republic of China

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jpca.4c01267

Reference97 articles.

1. Computational Organic Chemistry: Bridging Theory and Experiment in Establishing the Mechanisms of Chemical Reactions

2. Biomolecular Modeling: Goals, Problems, Perspectives

3. Ab initio quantum chemistry: Methodology and applications

4. Quantum Mechanical Investigations of Organocatalysis: Mechanisms, Reactivities, and Selectivities

5. A climbing image nudged elastic band method for finding saddle points and minimum energy paths

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