85 citations · 101 across the 2 of their papers we have counts for
2 papers
physics.bio-ph2022★ 16 cited
Ligand unbinding pathway and mechanism analysis assisted by machine learning and graph methods
Simon Bray, Victor Tänzel, Steffen Wolf
We present two methods to reveal protein-ligand unbinding mechanisms in biased unbinding simulations by clustering trajectories into ensembles representing unbinding paths. The fir…
physics.bio-ph2020★ 85 cited
Multisecond ligand dissociation dynamics from atomistic simulations
Steffen Wolf, Benjamin Lickert, Simon Bray +1
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 timescal…