"Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER ..."

Salomé Rieder et al. (2022)

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DOI: 10.1021/ACS.JCIM.2C00383

access: open

type: Journal Article

metadata version: 2023-08-28

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Salomé Rieder, Benjamin Ries, Kay Schaller, Candide Champion, Emília P. Barros, Philippe H. Hünenberger, Sereina Riniker:
Replica-Exchange Enveloping Distribution Sampling Using Generalized AMBER Force-Field Topologies: Application to Relative Hydration Free-Energy Calculations for Large Sets of Molecules. J. Chem. Inf. Model. 62(12): 3043-3056 (2022)

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