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Year | Number of Results |
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2023 | 3 |
2024 | 2 |
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Page 1
Physics-Guided Deep Generative Model for New Ligand Discovery.
ACM BCB. 2023 Sep;2023:10.1145/3584371.3613067. doi: 10.1145/3584371.3613067. Epub 2023 Oct 4.
ACM BCB. 2023.
PMID: 38706556
Free PMC article.
Calculation of protein-ligand binding entropies using a rule-based molecular fingerprint.
Risheh A, Rebel A, Nerenberg PS, Forouzesh N.
Risheh A, et al.
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
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Improving the Accuracy of Physics-Based Hydration-Free Energy Predictions by Machine Learning the Remaining Error Relative to the Experiment.
Bass L, Elder LH, Folescu DE, Forouzesh N, Tolokh IS, Karpatne A, Onufriev AV.
Bass L, et al.
J Chem Theory Comput. 2024 Jan 9;20(1):396-410. doi: 10.1021/acs.jctc.3c00981. Epub 2023 Dec 27.
J Chem Theory Comput. 2024.
PMID: 38149593
Free PMC article.
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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.
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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