A flow matching model for generating conformational ensembles of protein backbones.

Fast protein backbone flexibility prediction model

Reactive MD pipeline for GROMACS using Kinetic Monte Carlo / Molecular Dynamics (KIMMDY)

KIMMDY Plugin for Thymine-Thymine Dimerization in DNA

Stress Induced Traversal of Hessian analysis, a refactorization of JEDI to analyze distribution of energy in molecules under a stress force.

A machine learned Molecular Mechanics force field with integration into GROMACS and OpenMM

Example custom reaction for KIMMDY that hydrolyses peptide bonds

Workflow for QM/MM simulations of collagen triplehelix and single peptide hydrolysis