Dissociation Rate Calculation via Constant-Force Steered Molecular Dynamics Simulation.
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DOI: 10.1021/acs.jcim.2c01529
Abstract: Steered molecular dynamics (SMD) simulations are used to study molecular dissociation events by applying a harmonic force to the molecules and pulling them at a constant velocity. Instead of constant-velocity pulling, we use a constant… read more here.
Keywords: dissociation; constant force; dissociation rate; simulation ... See more keywords