Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 3. Gaussian Smoothing on Density-of-States-Reference-Cited by-同舟云学术

Accelerated Computation of Free Energy Profile at Ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semiempirical Reference Potential. 3. Gaussian Smoothing on Density-of-States

Published:2020-09-25 Issue:11 Volume:16 Page:6814-6822
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Hu Wenxin¹,Li Pengfei²,Wang Jia-Ning²,Xue Yuanfei²,Mo Yan²³⁴^ORCID,Zheng Jun¹,Pan Xiaoliang⁵^ORCID,Shao Yihan⁵^ORCID,Mei Ye²³⁴^ORCID

Affiliation:

1. The Computer Center, School of Data Science & Engineering, East China Normal University, Shanghai 200062, China

2. State Key Laboratory of Precision Spectroscopy, School of Physics and Electronic Science, East China Normal University, Shanghai 200062, China

3. NYU-ECNU Center for Computational Chemistry at NYU Shanghai, Shanghai 200062, China

4. Collaborative Innovation Center of Extreme Optics, Shanxi University, Taiyuan, Shanxi 030006, China

5. Department of Chemistry and Biochemistry, University of Oklahoma, Norman, Oklahoma 73019, United States

Funder

Ministry of Education of the People's Republic of China

National Natural Science Foundation of China

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.0c00794

Reference81 articles.

1. Theoretical studies of enzymic reactions: Dielectric, electrostatic and steric stabilization of the carbonium ion in the reaction of lysozyme

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4. QM/MM Methods for Biomolecular Systems

5. Replica Monte Carlo Simulation of Spin-Glasses

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