85 citations · 440 across the 18 of their papers we have counts for
5 papers · 1 filter
Path separation of dissipation-corrected targeted molecular dynamics simulations of protein-ligand unbinding
Steffen Wolf, Matthias Post, Gerhard Stock
Protein-ligand (un)binding simulations are a recent focus of biased molecular dynamics simulations. Such binding and unbinding can occur via different pathways in and out of a bind…
Nonequilibrium Modeling of the Elementary Step in PDZ3 Allosteric Communication
Ahmed A. A. I. Ali, Adnan Gulzar, Steffen Wolf +1
While allostery is of paramount importance for protein signaling and regulation, the underlying dynamical process of allosteric communication is not well understood. PDZ3 domain re…
Energy Transport and its Function in Heptahelical Transmembrane Proteins
Nadja Helmer, Steffen Wolf, Gerhard Stock
Photoproteins such as bacteriorhodopsin (bR) and rhodopsin (Rho) need to effectively dissipate photoinduced excess energy to prevent their damage. Another well-studied G protein-co…
Correlation-based feature selection to identify functional dynamics in proteins
Georg Diez, Daniel Nagel, Gerhard Stock
To interpret molecular dynamics simulations of biomolecular systems, systematic dimensionality reduction methods are commonly employed. Among others, this includes principal compon…
Molecular origin of driving-dependent friction in fluids
Matthias Post, Steffen Wolf, Gerhard Stock
The friction coefficient of fluids may become a function of the velocity at increased external driving. This non-Newtonian behavior is of general theoretical interest as well as of…