19 citations · 80 across the 30 of their papers we have counts for
6 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…
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…
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…
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…
pH modulates friction memory effects in protein folding
Benjamin A. Dalton, Roland R. Netz
We study the non-Markovian folding dynamics of the 3D protein under low- and neutral-pH conditions. Recently published all-atom simulations of 3D by the Shaw group reveal tha…
Data-driven classification of individual cells by their non-Markovian motion
Anton Klimek, Debasmita Mondal, Stephan Block +2
We present a method to differentiate organisms solely by their motion based on the generalized Langevin equation (GLE) and use it to distinguish two different swimming modes of str…