Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex-Reference-Cited by-同舟云学术

Identifying and Overcoming the Sampling Challenges in Relative Binding Free Energy Calculations of a Model Protein:Protein Complex

Published:2023-07-14 Issue:15 Volume:19 Page:4863-4882
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Zhang Ivy¹²^ORCID,Rufa Dominic A.¹³,Pulido Iván¹^ORCID,Henry Michael M.¹,Rosen Laura E.⁴,Hauser Kevin⁴,Singh Sukrit¹,Chodera John D.¹^ORCID

Affiliation:

1. Computational and Systems Biology Program, Sloan Kettering Institute, Memorial Sloan Kettering Cancer Center, New York, New York 10065, United States

2. Tri-Institutional PhD Program in Computational Biology and Medicine, Weill Cornell Medical College, Cornell University, New York, New York 10065, United States

3. Tri-Institutional PhD Program in Chemical Biology, Weill Cornell Medical College, Cornell University, New York, New York 10065, United States

4. Vir Biotechnology, San Francisco, California 94158, United States

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00333

Reference99 articles.

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2. The SH2 and SH3 domain-containing protein GRB2 links receptor tyrosine kinases to ras signaling

3. A pneumonia outbreak associated with a new coronavirus of probable bat origin