"FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols ..."

Cesar de Oliveira et al. (2023)

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DOI: 10.1021/ACS.JCIM.3C00681

access: closed

type: Journal Article

metadata version: 2023-10-14

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Cesar de Oliveira, Karl Leswing, Shulu Feng, René Kanters, Robert Abel, Sathesh Bhat:
FEP Protocol Builder: Optimization of Free Energy Perturbation Protocols Using Active Learning. J. Chem. Inf. Model. 63(17): 5592-5603 (2023)

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