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Calculation of protein-ligand binding entropies using a rule-based molecular fingerprint.
Biophys J. 2024 Mar 13:S0006-3495(24)00182-6. doi: 10.1016/j.bpj.2024.03.017. Online ahead of print.
Biophys J. 2024.
PMID: 38481102
AmberTools.
Case DA, Aktulga HM, Belfon K, Cerutti DS, Cisneros GA, Cruzeiro VWD, Forouzesh N, Giese TJ, Götz AW, Gohlke H, Izadi S, Kasavajhala K, Kaymak MC, King E, Kurtzman T, Lee TS, Li P, Liu J, Luchko T, Luo R, Manathunga M, Machado MR, Nguyen HM, O'Hearn KA, Onufriev AV, Pan F, Pantano S, Qi R, Rahnamoun A, Risheh A, Schott-Verdugo S, Shajan A, Swails J, Wang J, Wei H, Wu X, Wu Y, Zhang S, Zhao S, Zhu Q, Cheatham TE 3rd, Roe DR, Roitberg A, Simmerling C, York DM, Nagan MC, Merz KM Jr.
Case DA, et al. Among authors: risheh a.
J Chem Inf Model. 2023 Oct 23;63(20):6183-6191. doi: 10.1021/acs.jcim.3c01153. Epub 2023 Oct 8.
J Chem Inf Model. 2023.
PMID: 37805934
Free PMC article.
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A Physics-Guided Neural Network for Predicting Protein-Ligand Binding Free Energy: From Host-Guest Systems to the PDBbind Database.
Cain S, Risheh A, Forouzesh N.
Cain S, et al. Among authors: risheh a.
Biomolecules. 2022 Jun 29;12(7):919. doi: 10.3390/biom12070919.
Biomolecules. 2022.
PMID: 35883475
Free PMC article.
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