19 citations · 80 across the 30 of their papers we have counts for
35 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…
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…
Sub-Nanometer Interfacial Hydrodynamics: The Interplay of Interfacial Viscosity and Surface Friction
Shane R. Carlson, Roland R. Netz
For an accurate description of nanofluidic systems, it is crucial to account for the transport properties of liquids at surfaces on sub-nanometer scales, where classical hydrodynam…
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…
The influence of multi-dimensionality and off-diagonal non-Markovian friction coupling on coarse-grained dynamics
Henrik Kiefer, Cihan Ayaz, Benjamin A. Dalton +1
Coarse-graining complex molecular systems to lower-dimensional reaction coordinates is a powerful approach for capturing their effective dynamics. The generalized Langevin equation…
Subdiffusion from competition between multi-exponential friction memory and energy barriers
Anton Klimek, Benjamin A. Dalton, Roland R. Netz
Subdiffusion is a hallmark of complex systems, ranging from protein folding to transport in viscoelastic media. However, despite its pervasiveness, the mechanistic origins of subdi…
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…
The Importance of Layer-Dependent Molecular Twisting for the Structural Anisotropy of Interfacial Water
Alexander P. Fellows, Louis Lehmann, Álvaro Díaz Duque +3
The unique structural properties of interfacial water are at the heart of a vast range of important processes in electrochemistry, climate science, and biophysics. At interfaces, w…
Nonlocal dielectric properties of water: the role of electronic delocalisation
Darka Labavić, Florian N. Brünig, Roland R. Netz +2
The nonlocal dielectric properties of liquid water are studied in the context of {\it ab initio} molecular dynamics simulations based on density functional theory. We calculate the…
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…
Impact of Nanoscopic Impurity Aggregates on Cavitation in Water
Marin Šako, Roland R. Netz, Matej Kanduč
The stability of water against cavitation under negative pressures is a phenomenon known for considerable discrepancies between theoretical predictions and experimental observation…
Non-Markovianity increases transition path probability
Florian N. Brünig, Benjamin A. Dalton, Jan O. Daldrop +1
Defining low-dimensional reaction coordinates is crucial for analyzing the dynamics of complex systems and for comparison with experiments. The maximal value of the transition-path…
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…
Intrinsic cell-to-cell variance from experimental single-cell motility data
Anton Klimek, Johannes C. J. Heyn, Debasmita Mondal +5
When analyzing the individual positional dynamics of an ensemble of moving objects, the extracted parameters that characterize the motion of individual objects, such as the mean-sq…
Predictability Analysis and Prediction of Discrete Weather and Financial Time-Series Data with a Hamiltonian-Based Filter-Projection Approach
Henrik Kiefer, Denis Furtel, Cihan Ayaz +3
The generalized Langevin equation (GLE), derived by projection from a general many-body Hamiltonian, exactly describes the dynamics of an arbitrary coarse-grained variable in a com…