Nature Communications (Jun 2020)

Multisecond ligand dissociation dynamics from atomistic simulations

  • Steffen Wolf,
  • Benjamin Lickert,
  • Simon Bray,
  • Gerhard Stock

DOI
https://doi.org/10.1038/s41467-020-16655-1
Journal volume & issue
Vol. 11, no. 1
pp. 1 – 8

Abstract

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Protein-ligand unbinding processes are out of reach for atomistic simulations due to time-scale involved. Here the authors demonstrate an approach relying on dissipation-corrected targeted molecular dynamics that enables to provide binding and unbinding rates with a speed-up of several orders of magnitude.