4 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…
QCell: Comprehensive Quantum-Mechanical Dataset Spanning Diverse Biomolecular Fragments
Adil Kabylda, Sergio Suárez-Dou, Nils Davoine +2
Recent advances in machine learning force fields (MLFFs) are revolutionizing molecular simulations by bridging the gap between quantum-mechanical (QM) accuracy and the computationa…
Nonlocal dielectric properties of water: the role of electronic delocalisation
Darka LabaviÄ, 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…
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…