Resolving the problem of trapped water in binding cavities: prediction of host-guest binding free energies in the SAMPL5 challenge by funnel metadynamics - researchr publication

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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. Journal of Computer-Aided Molecular Design, 31(1):119-132, 2017. [doi]

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