3 papers
physics.chem-ph2026
Implementation of Girsanov Reweighting in CP2K
Sascha Jähnigen, Bettina G. Keller
Dynamical reweighting of path measures is a powerful approach for accurately evaluating slow molecular processes using modified potential energy surfaces used in enhanced sampling…
physics.chem-ph2025
How Thermostats Influence Dynamics Across Time Scales: A Systematic Study from Fast Motions to Slow Transitions
Frederick Heinz, Sascha Jähnigen, Joana-Lysiane Schäfer +1
Reliable dynamical properties from molecular dynamics simulations require careful control of thermostatting artifacts. We systematically assess how NVE, deterministic thermostats,…
physics.chem-ph2023
How chromophore labels shape the structure and dynamics of a peptide hydrogel
Frederick Heinz, Jonas Proksch, Robert F. Schmidt +3
Biocompatible and functionalizable hydrogels have a wide range of (potential) medicinal applications. In contrast to conventional hydrogels formed by interconnected or interlocked…