Using AMBER18 for Relative Free Energy Calculations-Reference-Cited by-同舟云学术

Using AMBER18 for Relative Free Energy Calculations

Published:2019-06-06 Issue:7 Volume:59 Page:3128-3135
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Song Lin Frank¹^ORCID,Lee Tai-Sung²^ORCID,Zhu Chun¹^ORCID,York Darrin M.²^ORCID,Merz Kenneth M.¹³^ORCID

Affiliation:

1. Department of Chemistry and the Department of Biochemistry and Molecular Biology, Michigan State University, 578 S. Shaw Lane, East Lansing, Michigan 48824, United States

2. Laboratory for Biomolecular Simulation Research, Institute for Quantitative Biomedicine and Department of Chemistry and Chemical Biology, Rutgers University, Piscataway, New Jersey 08854, United States

3. Institute for Cyber Enabled Research, Michigan State University, 567 Wilson Road, Room 1440, East Lansing, Michigan 48824, United States

Funder

Efficacy and Mechanism Evaluation Programme

Publisher

American Chemical Society (ACS)

Subject

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

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jcim.9b00105

Reference66 articles.

1. Accurate and Reliable Prediction of Relative Ligand Binding Potency in Prospective Drug Discovery by Way of a Modern Free-Energy Calculation Protocol and Force Field

2. Free energy perturbation simulations of the inhibition of thermolysin: prediction of the free energy of binding of a new inhibitor