17 papers
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…