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.
E.; Maragakis, P.; Lindorff-Larsen, K.; Piana, S.; Dror, R
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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.