22 citations · 23 across the 4 of their papers we have counts for
4 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…
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…
Selecting Features for Markov Modeling: A Case Study on HP35
Daniel Nagel, Sofia Sartore, Gerhard Stock
Markov state models represent a popular means to interpret molecular dynamics trajectories in terms of memoryless transitions between metastable conformational states. To provide a…
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…