Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape-Reference-Cited by-同舟云学术

Finding an Optimal Pathway on a Multidimensional Free-Energy Landscape

Published:2020-05-13 Issue:11 Volume:60 Page:5366-5374
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Fu Haohao¹^ORCID,Chen Haochuan¹^ORCID,Wang Xin’ao¹,Chai Hao¹,Shao Xueguang¹^ORCID,Cai Wensheng¹^ORCID,Chipot Christophe²³^ORCID

Affiliation:

1. Research Center for Analytical Sciences, College of Chemistry, Tianjin Key Laboratory of Biosensing and Molecular Recognition, State Key Laboratory of Medicinal Chemical Biology, Nankai University, Tianjin 300071, China

2. Laboratoire International Associé CNRS and University of Illinois at Urbana−Champaign, F-54506 Vandœuvre-lès-Nancy, France

3. Department of Physics, University of Illinois at Urbana−Champaign, 1110 West Green Street, Urbana, Illinois 61801, United States

Funder

China Postdoctoral Science Foundation

National Natural Science Foundation of China

Natural Science Foundation of Tianjin, China

Publisher

American Chemical Society (ACS)

Subject

Library and Information Sciences,Computer Science Applications,General Chemical Engineering,General Chemistry

Link

http://pubs.acs.org/doi/pdf/10.1021/acs.jcim.0c00279

Reference50 articles.

1. Frontiers in free-energy calculations of biological systems

2. Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling

3. Umbrella sampling

4. Escaping free-energy minima

5. Local elevation: A method for improving the searching properties of molecular dynamics simulation

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