Publications (25)
Inferring transition rates on networks with incomplete knowledge
Purushottam D. Dixit, Abhinav Jain, Gerhard Stock +1
Across many fields, a problem of interest is to predict the transition rates between nodes of a network, given limited stationary state and dynamical information. We give a solutio…
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…
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…
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…
Data-driven Langevin modeling of nonequilibrium processes
Benjamin Lickert, Steffen Wolf, Gerhard Stock
Given nonstationary data from molecular dynamics simulations, a Markovian Langevin model is constructed that aims to reproduce the time evolution of the underlying process. While a…