From the 1 of 2 linked papers with an AI index.
2 papers
q-bio.BM2026
Training a force field for proteins and small molecules from scratch
Alexandre Blanco-González, Thea K Schulze, Evianne Rovers +1
The paper introduces Garnet, a graph neural network that learns force field parameters for proteins and small molecules directly from quantum mechanical and experimental data, achi…
q-bio.BM2025
Software package for simulations using the coarse-grained CALVADOS model
Sören von Bülow, Ikki Yasuda, Fan Cao +6
We present the CALVADOS package for performing simulations of biomolecules using OpenMM and the coarse-grained CALVADOS model. The package makes it easy to run simulations using th…