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What to Make of Zero: Resolving the Statistical Noise from Conformational Reorganization in Alchemical Binding Free Energy Estimates with Metadynamics Sampling.
J Chem Theory Comput. 2024 Feb 13;20(3):1489-1501. doi: 10.1021/acs.jctc.3c01250. Epub 2024 Jan 22.
J Chem Theory Comput. 2024.
PMID: 38252868
Free PMC article.
Binding Selectivity Analysis from Alchemical Receptor Hopping and Swapping Free Energy Calculations.
Azimi S, Gallicchio E.
Azimi S, et al.
J Phys Chem B. 2024 Nov 7;128(44):10841-10852. doi: 10.1021/acs.jpcb.4c05732. Epub 2024 Oct 29.
J Phys Chem B. 2024.
PMID: 39468848
Free PMC article.
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