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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.
Soumendranath Bhakat
Pär Söderhjelm
Published in:
J. Comput. Aided Mol. Des. (2017)
Keyphrases
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hiv protease
prediction accuracy
ultrasound images
prediction model
database
multi agent
markov random field
graph cuts
energy function
virtual machine
prediction error
prediction algorithm
immune response
meteorological data