Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. I. Weighted Thermodynamics Perturbation-Reference-Cited by-同舟云学术

Accelerated Computation of Free Energy Profile at ab Initio Quantum Mechanical/Molecular Mechanics Accuracy via a Semi-Empirical Reference Potential. I. Weighted Thermodynamics Perturbation

Published:2018-10-18 Issue:11 Volume:14 Page:5583-5596
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Li Pengfei¹,Jia Xiangyu¹^ORCID,Pan Xiaoliang²^ORCID,Shao Yihan²^ORCID,Mei Ye¹²³^ORCID

Affiliation:

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

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

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

Funder

Ministry of Education of the People's Republic of China

Office of Science

National Natural Science Foundation of China

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.8b00571

Reference83 articles.

1. Free Energies of Chemical Reactions in Solution and in Enzymes with Ab Initio Quantum Mechanics/Molecular Mechanics Methods

2. Development of transition-state theory

3. Current Status of Transition-State Theory

4. Statistically optimal analysis of samples from multiple equilibrium states

5. Optimized Monte Carlo data analysis

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