17 citations · 17 across the 8 of their papers we have counts for
11 papers
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)…
Hierarchical friction memory leads to subdiffusive configurational dynamics of fast-folding proteins
Anton Klimek, Benjamin A. Dalton, Lucas Tepper +1
Proteins often exhibit subdiffusive configurational dynamics. The origins of this subdiffusion are still unresolved. We investigate the impact of non-Markovian friction and the fre…
Analysis and Simulation of Generalized Langevin Equations with Non-Gaussian Orthogonal Forces
Henrik Kiefer, Benjamin J. A. Héry, Lucas Tepper +3
The generalized Langevin equation (GLE) is a useful framework for analyzing and modeling the dynamics of many-body systems in terms of low-dimensional reaction coordinates, with it…
Beyond the Electric Dipole Approximation: Electric and Magnetic Multipole Contributions Reveal Biaxial Water Structure from SFG Spectra at the Air-Water Interface
Louis Lehmann, Maximilian R. Becker, Lucas Tepper +4
The interpretation of sum-frequency-generation (SFG) spectra has been severely limited by the absence of quantitative theoretical predictions of higher-order multipole contribution…
Memory and Friction: From the Nanoscale to the Macroscale
Benjamin A. Dalton, Anton Klimek, Henrik Kiefer +5
Friction is a phenomenon that manifests across all spatial and temporal scales, from the molecular to the macroscopic scale. It describes the dissipation of energy from the motion…
Accurate Memory Kernel Extraction from Discretized Time Series Data
Lucas Tepper, Benjamin Dalton, Roland R. Netz
Memory effects emerge as a fundamental consequence of dimensionality reduction when low-dimensional observables are used to describe the dynamics of complex many-body systems. In t…
Fast protein folding is governed by memory-dependent friction
Benjamin A. Dalton, Cihan Ayaz, Lucas Tepper +1
When described by a low-dimensional reaction coordinate, the rates of protein folding are determined by a subtle interplay between free-energy barriers and friction. While it is co…