Multisecond ligand dissociation dynamics from atomistic simulations

11 Jun 2020 Wolf Steffen Lickert Benjamin Bray Simon Stock Gerhard

Coarse-graining of fully atomistic molecular dynamics simulations is a long-standing goal in order to allow the description of processes occurring on biologically relevant timescales. For example, the prediction of pathways, rates and rate-limiting steps in protein-ligand unbinding is crucial for modern drug discovery... (read more)

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  • BIOLOGICAL PHYSICS
  • BIOMOLECULES