Accelerating the Calculation of Protein-Ligand Binding Free...

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Journal of Chemical Theory and Computation 2018 / 12

Accelerating the Calculation of Protein-Ligand Binding Free Energy and Residence Times using Dynamically Optimized Collective Variables

Brotzakis, Zacharias Faidon, Limongelli, Vittorio, Parrinello, Michele
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Language:
english
Journal:
Journal of Chemical Theory and Computation
DOI:
10.1021/acs.jctc.8b00934
Date:
December, 2018
File:
PDF, 2.32 MB
english, 2018
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