Martini Mapper automates Martini 3 coarse-grained model creation from SMILES strings for over 6,000 molecules and validates them via transfer free energies and SASA against experimental and atomistic references.
Correlations in the Motion of Atoms in Liquid Argon
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Martini Mapper: An Automated Fragment-Based Framework for Developing Coarse-Grained Models within the Martini 3 Framework
Martini Mapper automates Martini 3 coarse-grained model creation from SMILES strings for over 6,000 molecules and validates them via transfer free energies and SASA against experimental and atomistic references.