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"A replica exchange umbrella sampling (REUS) approach to predict host-guest ..."

Mahdi Ghorbani et al. (2021)

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DOI: 10.1007/S10822-021-00385-7

access: open

type: Journal Article

metadata version: 2022-05-13

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Mahdi Ghorbani, Phillip S. Hudson, Michael R. Jones, Félix Aviat, Rubén Meana-Pañeda, Jeffery B. Klauda, Bernard R. Brooks:
A replica exchange umbrella sampling (REUS) approach to predict host-guest binding free energies in SAMPL8 challenge. J. Comput. Aided Mol. Des. 35(5): 667-677 (2021)

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