Modular Python toolkit for running OpenMM molecular dynamics simulations and automated trajectory analysis (RMSD, PCA, FEL, DSSP, H-bonds, SASA, contact maps)
-
Updated
Jun 4, 2026 - Python
#
protein-simulation
Here are 3 public repositories matching this topic...
GROMOS molecular-dynamics simulations of biomolecular system: force-field parametrization, β-peptide & protein dynamics, liquid properties, alchemical free energies (thermodynamic integration), and NMR/NOE structure refinement, each benchmarked against experiment.
molecular-dynamics computational-chemistry scientific-computing nmr force-field biomolecular-simulation free-energy-calculations computational-biophysics md-simulation gromos thermodynamic-integration protein-simulation
-
Updated
Jun 5, 2026 - Shell
Interactive, physics-driven 3D simulator of the IP3 receptor: C4 elastic-network modes, De Young-Keizer gating and Ca2+ dynamics, and independent re-derivation of the ip3r_genes findings.
protein-structure ion-channel protein-structure-prediction ion-channels calcium-imaging-analysis protein-simulations calcium-dynamics calcium-signalling ryanodine-receptor protein-crystallography calcium-signaling ip3 protein-simulation ryr1 ip3-receptor
-
Updated
Sep 28, 2026 - Python
Add this topic to your repo
To associate your repository with the protein-simulation topic, visit your repo's landing page and select "manage topics."