Optimizing Multisite λ-Dynamics Throughput with Charge Renormalization-Reference-Cited by-同舟云学术

Optimizing Multisite λ-Dynamics Throughput with Charge Renormalization

Published:2022-03-14 Issue:6 Volume:62 Page:1479-1488
ISSN:1549-9596
Container-title:Journal of Chemical Information and Modeling
language:en
Short-container-title:J. Chem. Inf. Model.

Author:

Vilseck Jonah Z.¹^ORCID,Cervantes Luis F.²,Hayes Ryan L.,Brooks Charles L.^ORCID

Affiliation:

1. Department of Biochemistry and Molecular Biology, Center for Computational Biology and Bioinformatics, Indiana University School of Medicine, Indianapolis, Indiana 46202, United States

2. Department of Medicinal Chemistry College of Pharmacy, University of Michigan, Ann Arbor, Michigan 48109, United States

Funder

National Institute of General Medical Sciences

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.2c00047

Reference64 articles.

1. The Many Roles of Computation in Drug Discovery

2. Evolution of Alchemical Free Energy Methods in Drug Discovery

3. Relative Binding Free Energy Calculations in Drug Discovery: Recent Advances and Practical Considerations

4. 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

5. Large-Scale Assessment of Binding Free Energy Calculations in Active Drug Discovery Projects

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