2 papers
physics.comp-ph2024
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…
cond-mat.mes-hall2024
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…