Excited to share EquilibraTor, our new pipeline that streamlines molecular dynamics simulations for proteins, protein–ligand, and protein–protein systems! Faster setups. Automated workflows. Useful from drug-discovery binding work to enzyme-mechanism insights.
www.csbj.org/article/S200...
csbj.org
EquilibraTor Streamlines Molecular Dynamics Simulations in a Single Execution
Molecular dynamics (MD) simulations are powerful for investigating protein–ligand,
protein–protein, and protein systems. However, manual setup remains time-consuming,
error-prone for non-expert users,...