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Accelerating Molecular Dynamics Enrichments of High-Affinity Ligands for Proteins

  • Published:2021-12-08 Issue:1 Volume:18 Page:374-379
  • ISSN:1549-9618
  • Container-title:Journal of Chemical Theory and Computation
  • language:en
  • Short-container-title:J. Chem. Theory Comput.

Author:

Liu Cong12ORCID,Brini Emiliano3,Dill Ken A.124ORCID

Affiliation:

1. Laufer Center for Physical and Quantitative Biology, Stony Brook University, Stony Brook, New York 11794, United States

2. Department of Chemistry, Stony Brook University, Stony Brook, New York 11790, United States

3. School of Chemistry and Materials Science, Rochester Institute of Technology, Rochester, New York 14623, United States

4. Department of Physics and Astronomy, Stony Brook University, Stony Brook, New York 11790, United States

Funder

National Institutes of Health

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Cited by 2 articles. 订阅此论文施引文献 订阅此论文施引文献，注册后可以免费订阅5篇论文的施引文献，订阅后可以查看论文全部施引文献

1. Computing Free Energies of Fold-Switching Proteins Using MELD x MD;Journal of Chemical Theory and Computation;2023-09-19

2. MELD-Bracket Ranks Binding Affinities of Diverse Sets of Ligands;Journal of Chemical Information and Modeling;2023-04-24
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