PopShift: A Thermodynamically Sound Approach to Estimate Binding Free Energies by Accounting for Ligand-Induced Population Shifts from a Ligand-Free Markov State Model-Reference-Cited by-同舟云学术

PopShift: A Thermodynamically Sound Approach to Estimate Binding Free Energies by Accounting for Ligand-Induced Population Shifts from a Ligand-Free Markov State Model

Published:2024-01-31 Issue:3 Volume:20 Page:1036-1050
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Smith Louis G.¹^ORCID,Novak Borna²³,Osato Meghan⁴,Mobley David L.⁴,Bowman Gregory R.¹^ORCID

Affiliation:

1. Departments of Biochemistry & Biophysics and Bioengineering, University of Pennsylvania, Philadelphia, Pennsylvania 19104, United States

2. Department of Biochemistry and Molecular Biophysics, Washington University in St. Louis, St. Louis, Missouri 63130, United States

3. Medical Scientist Training Program, Washington University in St. Louis, St. Louis, Missouri 63130, United States

4. School of Pharmacy and Pharmaceutical Sciences, University of California, Irvine, Irvine, California 92697, United States

Funder

Division of Molecular and Cellular Biosciences

David and Lucile Packard Foundation

National Institute on Aging

National Institute of General Medical Sciences

Basser Center for BRCA, University of Pennsylvania

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.3c00870

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1. A practical guide to large-scale docking

2. Surely you are joking, Mr Docking!

3. Best Practices of Computer-Aided Drug Discovery: Lessons Learned from the Development of a Preclinical Candidate for Prostate Cancer with a New Mechanism of Action

4. Good Practices in Free-Energy Calculations

5. Best Practices for Alchemical Free Energy Calculations [Article v1.0]

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