[HTML] Protein-peptide association kinetics beyond the seconds timescale from atomistic simulations
F Paul, C Wehmeyer, ET Abualrous, H Wu… - Nature …, 2017 - nature.com
Abstract Understanding and control of structures and rates involved in protein ligand binding
are essential for drug design. Unfortunately, atomistic molecular dynamics (MD) simulations
cannot directly sample the excessively long residence and rearrangement times of tightly
are essential for drug design. Unfortunately, atomistic molecular dynamics (MD) simulations
cannot directly sample the excessively long residence and rearrangement times of tightly
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