2 papers
q-bio.BM2026
Bayesian Learning of Distance Metrics Beyond RMSD for Biomolecule Alignment, Clustering, and Domain Identification
Saumyak Mukherjee, Gerhard Hummer
Root-mean-square deviation (RMSD) is the standard metric of structural comparison in molecular dynamics (MD) simulations. In its conventional form, RMSD assigns equal weight to all…
cond-mat.soft2025
AI-guided transition path sampling of lipid flip-flop and membrane nanoporation
Matthias Post, Gerhard Hummer
We study lipid translocation ("flip-flop") between the leaflets of a planar lipid bilayer with transition path sampling (TPS). Rare flip-flops compete with biological machineries t…