Danis Yangaliev

SMartini: automated small molecule parametrization for Martini 3 force field

We present SMartini, an automated pipeline for deriving Martini 3 coarse-grained force-field parameters for arbitrary small molecules. Starting from a molecular structure or a SMILES string, the pipeline maps the all-atom molecule onto a coarse-grained bead representation and automatically fits both bonded and non-bond...