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Accurate determination of protein:ligand standard binding free energies from molecular dynamics simulations.
Nat Protoc. 2022 Apr;17(4):1114-1141. doi: 10.1038/s41596-021-00676-1. Epub 2022 Mar 11.
Nat Protoc. 2022.
PMID: 35277695
Free PMC article.
Review.
Hazardous Shortcuts in Standard Binding Free Energy Calculations.
Blazhynska M, Goulard Coderc de Lacam E, Chen H, Roux B, Chipot C.
Blazhynska M, et al. Among authors: goulard coderc de lacam e.
J Phys Chem Lett. 2022 Jul 14;13(27):6250-6258. doi: 10.1021/acs.jpclett.2c01490. Epub 2022 Jun 30.
J Phys Chem Lett. 2022.
PMID: 35771686
Review.
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Classifying Protein-Protein Binding Affinity with Free-Energy Calculations and Machine Learning Approaches.
Goulard Coderc de Lacam E, Roux B, Chipot C.
Goulard Coderc de Lacam E, et al.
J Chem Inf Model. 2024 Feb 12;64(3):1081-1091. doi: 10.1021/acs.jcim.3c01586. Epub 2024 Jan 25.
J Chem Inf Model. 2024.
PMID: 38272021
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Improving Speed and Affordability without Compromising Accuracy: Standard Binding Free-Energy Calculations Using an Enhanced Sampling Algorithm, Multiple-Time Stepping, and Hydrogen Mass Repartitioning.
Blazhynska M, Goulard Coderc de Lacam E, Chen H, Chipot C.
Blazhynska M, et al. Among authors: goulard coderc de lacam e.
J Chem Theory Comput. 2023 Jun 13;19(11):3091-3101. doi: 10.1021/acs.jctc.3c00141. Epub 2023 May 17.
J Chem Theory Comput. 2023.
PMID: 37196198
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