17 citations · 17 across the 8 of their papers we have counts for
5 papers · 1 filter
Memory-resolved prediction of ligand residence times on the minutes timescale
Hossein Batebi, Lucas Tepper, Roland R. Netz
AI-enabled computational drug discovery is advancing rapidly in predicting molecular structures, binding poses and affinities, but ligand dissociation kinetics remain harder to acc…
Position-dependent friction in protein folding from a GLE derived with a non-stationary localized projection distribution
Salma Salem, Lucas Tepper, Benjamin J. A. Héry +3
The Generalized Langevin Equation (GLE) is an integro-differential equation of motion for a general observable of a many-body system and is rigorously derived using the projection…
Reaction-Coordinate-Dependent Non-Markovian Friction Governs Protein-Folding Dynamics
Lucas Tepper, Benjamin J. A. Héry, Cihan Ayaz +4
It is common to project the full atomic-resolution representation of a protein onto a one-dimensionalreaction coordinate (RC) to capture the protein-folding kinetics. As a direct c…
Comparison of different exact generalized Langevin equations with a non-linear potential of mean force and an observable-dependent mass and friction
Benjamin J. A. Héry, Lucas Tepper, Roland R. Netz
The Mori-Zwanzig projection formalism constitutes a powerful and robust framework for deriving equations of motion in terms of generalized Langevin equations (GLEs) for an arbitrar…
Non-equilibrium generalized Langevin equation for multi-dimensional observables
Benjamin J. A. Héry, Lucas Tepper, Andrea Guljas +4
The Mori-Zwanzig formalism is a powerful theoretical framework for deriving equations of motion for coarse-grained observables in the form of generalized Langevin equations (GLEs)…