"The SAMPL5 host-guest challenge: computing binding free energies and ..."

Jian Yin et al. (2017)

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DOI: 10.1007/S10822-016-9970-8

access: closed

type: Journal Article

metadata version: 2020-04-16

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Jian Yin, Niel M. Henriksen, David R. Slochower, Michael K. Gilson:
The SAMPL5 host-guest challenge: computing binding free energies and enthalpies from explicit solvent simulations by the attach-pull-release (APR) method. J. Comput. Aided Mol. Des. 31(1): 133-145 (2017)

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