Calculating Protein–Ligand Residence Times through State Predictive Information Bottleneck Based Enhanced Sampling-Reference-Cited by-同舟云学术

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Calculating Protein–Ligand Residence Times through State Predictive Information Bottleneck Based Enhanced Sampling

Published:2024-07-11 Issue:14 Volume:20 Page:6341-6349
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Lee Suemin¹,Wang Dedi¹^ORCID,Seeliger Markus A.²^ORCID,Tiwary Pratyush¹³⁴^ORCID

Affiliation:

1. Biophysics Program and Institute for Physical Science and Technology, University of Maryland, College Park 20742, United States

2. Department of Pharmacological Sciences, Stony Brook University, Stony Brook, New York 11794-8651, United States

3. Department of Chemistry and Biochemistry and Institute for Physical Science and Technology, University of Maryland, College Park 20742, United States

4. University of Maryland Institute for Health Computing, Bethesda, Maryland 20852, United States

Funder

National Institute of General Medical Sciences

Publisher

American Chemical Society (ACS)

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.4c00503

Reference63 articles.

1. Target–drug interactions: first principles and their application to drug discovery

2. Molecular determinants of drug–receptor binding kinetics

3. Calculation of absolute protein-ligand binding free energy from computer simulations

4. Calculation of Protein-Ligand Binding Affinities

5. Drug–target residence time and its implications for lead optimization

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