Topic · Physical and Theoretical Chemistry · Chemistry
OpenAlex topic; a paper is listed when OpenAlex scores it at least 0.5 for this topic.
4 papers
This paper introduces a variational method to estimate diffusion coefficients and free-energy profiles from molecular dynamics trajectories under equilibrium and nonequilibrium conditions.
The Journal of Chemical Physics · May 5, 2026Peer-reviewedBiophysics
Eric Hartmann, Jannik Buhr, Kai Riedmiller, Evgeni Ulanov, Boris N. Schüpp, Denis C. Kiesewetter, Daniel Sucerquia, Camilo A. Aponte-Santamaria, Frauke Gräter
KIMMDY emulates biomolecular reactions using kinetic Monte Carlo and graph neural networks, validated against experimental data and applied to various reaction types.
Nature Communications · Apr 14, 2026Peer-reviewedBiochemistry
Nicodemo Mazzaferro, Suemin Lee, Pilar Cossio, Pratyush Tiwary, Glen M. Hocky
This study evaluates the quality of machine learned reaction coordinates using the gamma metric and shows an inverse correlation with accelerated times.
The Journal of Physical Chemistry B · Oct 8, 2025Peer-reviewedBiophysics
This paper introduces pNeRF, a parallelizable algorithm for converting polymer coordinates, achieving significant speedup in molecular modeling workflows.
Journal of Computational Chemistry · Jan 7, 2019Peer-reviewedBioinformatics