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Resolving the problem of trapped water in binding cavities: prediction of host–guest binding free energies in the SAMPL5 challenge by funnel metadynamics
Bhakat, Soumendranath, Söderhjelm, PärVolume:
31
Language:
english
Journal:
Journal of Computer-Aided Molecular Design
DOI:
10.1007/s10822-016-9948-6
Date:
January, 2017
File:
PDF, 1.57 MB
english, 2017