"Resolving the problem of trapped water in binding cavities: prediction of ..."

Soumendranath Bhakat, Pär Söderhjelm (2017)

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DOI: 10.1007/S10822-016-9948-6

access: open

type: Journal Article

metadata version: 2022-04-09

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  - https://dblp.org/rec/journals/jcamd/BhakatS17
Soumendranath Bhakat, Pär Söderhjelm:
Resolving the problem of trapped water in binding cavities: prediction of host-guest binding free energies in the SAMPL5 challenge by funnel metadynamics. J. Comput. Aided Mol. Des. 31(1): 119-132 (2017)

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