85 citations · 311 across the 15 of their papers we have counts for
15 papers
Nonadiabatic Dynamics of Molecules Interacting with Metal Surfaces: A Quantum-Classical Approach Based on Langevin Dynamics and the Hierarchical Equations of Motion
Samuel L. Rudge, Christoph Kaspar, Robin L. Grether +3
A novel mixed quantum-classical approach to simulating nonadiabatic dynamics of molecules at metal surfaces is presented. The method combines the numerically exact hierarchical equ…
Learning protein-ligand unbinding pathways via single-parameter community detection
Victor Tänzel, Miriam Jäger, Steffen Wolf
Understanding the dynamics of biomolecular complexes, e.g., of protein-ligand (un)binding, requires the understanding of paths such systems take between metastable states. In MD si…
Investigation of rare protein conformational transitions via dissipation-corrected targeted molecular dynamics
Matthias Post, Steffen Wolf, Gerhard Stock
To sample rare events, dissipation-corrected targeted molecular dynamics (dcTMD) applies a constant velocity constraint along a one-dimensional reaction coordinate , which drive…
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…