Binding Thermodynamics of Host–Guest Systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative-Reference-Cited by-同舟云学术

Binding Thermodynamics of Host–Guest Systems with SMIRNOFF99Frosst 1.0.5 from the Open Force Field Initiative

Published:2019-10-11 Issue:11 Volume:15 Page:6225-6242
ISSN:1549-9618
Container-title:Journal of Chemical Theory and Computation
language:en
Short-container-title:J. Chem. Theory Comput.

Author:

Slochower David R.¹^ORCID,Henriksen Niel M.¹^ORCID,Wang Lee-Ping²^ORCID,Chodera John D.³^ORCID,Mobley David L.⁴^ORCID,Gilson Michael K.¹^ORCID

Affiliation:

1. Skaggs School of Pharmacy and Pharmaceutical Sciences, University of California, San Diego, La Jolla, California 92093, United States

2. Department of Chemistry, University of California, Davis, California 95616, United States

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

4. Department of Pharmaceutical Sciences and Department of Chemistry, University of California, Irvine, California 92697, United States

Funder

National Institutes of Health

Publisher

American Chemical Society (ACS)

Subject

Physical and Theoretical Chemistry,Computer Science Applications

Link

https://pubs.acs.org/doi/pdf/10.1021/acs.jctc.9b00748

Reference53 articles.

1. Overview of the SAMPL6 host–guest binding affinity prediction challenge

2. Attach-Pull-Release Calculations of Ligand Binding and Conformational Changes on the First BRD4 Bromodomain

3. Computation of protein–ligand binding free energies using quantum mechanical bespoke force fields

4. Predictions of Ligand Selectivity from Absolute Binding Free Energy Calculations

5. 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

Cited by 21 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. Calculations of Absolute Free Energies, Enthalpies, and Entropies for Drug Binding;Journal of Chemical Theory and Computation;2024-03-27

2. The SAMPL9 host–guest blind challenge: an overview of binding free energy predictive accuracy;Physical Chemistry Chemical Physics;2024

3. Tuning Potential Functions to Host–Guest Binding Data;Journal of Chemical Theory and Computation;2023-12-26

4. Free Energy Estimation for Drug Discovery: Background and Perspectives;Applied Computer-Aided Drug Design: Models and Methods;2023-12-07

5. Perspectives on Ligand/Protein Binding Kinetics Simulations: Force Fields, Machine Learning, Sampling, and User-Friendliness;Journal of Chemical Theory and Computation;2023-09-01