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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
作者:
Soumendranath Bhakat
;
Pär
Söderhjelm
关键词:
SAMPL5
;
Host–guest complex
;
Metadynamics
;
Binding free energy
;
MD simulation
刊名:Journal of Computer-Aided Molecular Design
出版年:2017
1
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