Binding Modes of Ligands Using Enhanced Sampling (BLUES):...

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Journal of Physical Chemistry B 2018 / 02

Binding Modes of Ligands Using Enhanced Sampling (BLUES): Rapid Decorrelation of Ligand Binding Modes via Nonequilibrium Candidate Monte Carlo

Gill, Samuel C., Lim, Nathan M., Grinaway, Patrick B., Rustenburg, Ariën S., Fass, Josh, Ross, Gregory A., Chodera, John Damon, Mobley, David L
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Language:
english
Journal:
The Journal of Physical Chemistry B
DOI:
10.1021/acs.jpcb.7b11820
Date:
February, 2018
File:
PDF, 3.19 MB
english, 2018
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