Martini 3 Coarse?Grained Force Field: Small Molecules

The recent re-parametrization of the Martini coarse-grained force field, 3, improved accuracy model in predicting molecular packing and interactions dynamics simulations. Here, we describe how small molecules can be accurately parametrized within 3 framework present a database validated molecule models. We pay particular attention to description aliphatic aromatic ring-like structures, which are ubiquitous such as solvents drugs or building blocks constituting macromolecules proteins synthetic polymers. In structures described by models that use higher resolution particles (small tiny particles). As such, constitutes one cornerstones calibration new particle sizes. show excellent partitioning behavior solvent properties. Miscibility trends between different bulk phases also captured, completing set thermodynamic properties considered during parametrization. bead sizes allow for good representation volume, translates into better structural stacking distances. further design strategies build increased complexity.