19 citations · 80 across the 30 of their papers we have counts for
11 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…
Electrolyte density, diffusivity and conductivity in graphene nanoconfinement predicted by separating interfacial from genuine confinement effects
Haoyuan Quan, Hanne S. Antila, Maximilian R. Becker +2
Confined aqueous electrolytes exhibit strong deviations from bulk behaviour, but it remains unclear which changes arise from genuine confinement-induced modification and which mere…
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 dynamics in non-Markovian systems with non-monotonically decaying memory
Artur Bakaev, Otto Geburtig, Benjamin A. Dalton +1
Whereas the effect of monotonically decaying memory kernels on reaction dynamics has been studied extensively, the effect of oscillatory memory, observed for widely different syste…
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…
Microscopic Structure and Dynamics of Interfacial Water at Fluorinated vs Nonfluorinated Surfaces -- Insights from Ab-Initio Simulations and IR Spectroscopy
Maximilian R. Becker, Ruben Cruz, Kenichi Ataka +2
Per- and polyfluoroalkyl substances are a class of synthetic chemical compounds widely used as coatings to lower surface energies. Yet the microscopic mechanisms of their weak inte…
Complementary Eigen-Zundel Interpretation Reconciles Thermodynamics and Spectroscopy of Excess Protons in Aqueous HF Solutions
Louis Lehmann, Florian N. Brünig, Jonathan Scherlitzki +4
Aqueous solutions of HF and HCl behave very differently at intermediate concentrations: HCl dissociates completely, whereas HF remains only partially dissociated and forms bifluori…
Non-Markovian non-equilibrium modeling of experimental cell-motion trajectories reveals dependence of propulsion-force correlations on solvent viscosity
Anton Klimek, Prince V. Baruah, Prerna Sharma +1
Cell motility underlies many biological processes, including cancer metastasis, bacterial infection, and evolutionary adaptation. We introduce a non-equilibrium single-cell motilit…
Barrier-crossing and energy relaxation dynamics of non-Markovian inertial systems connected via analytical Green-Fokker-Planck approach
Roland R. Netz
From numerical simulations it is known that the barrier-crossing time of a non-Markovian one-dimensional reaction coordinate with a single exponentially decaying memory function ex…
Combined effects of evaporation, sedimentation and solute crystallization on the dynamics of aerosol size distributions on multiple length and time scales
Sina Zendehroud, Ole Kleinjung, Philip Loche +5
We investigate three aspects of aerosol-mediated air-borne viral infection mechanisms on different length and time scales. First, we address the evolution of the size distribution…