Mesoscopic simulation allows the study of large chemical ensembles with millions of molecules for long periods of time up to the microseconds scale to observe formation and stability of supramolecular structural patterns (molecular aggregation, micelles, layers etc.) and to obtain associated properties (radial distribution functions, surface tensions etc.).
Molecular Fragment Dynamics (MFD) in particular is a chemically intuitive variant of Dissipative Particle Dynamics (DPD) developed by CAM-D Technologies where each specific molecule is represented by an appropriate set of defined molecular fragments connected by harmonic springs.
MFD-FormulaOne is an all-in-one rich-client computing environment for a comfortable and interactive design, execution and analysis of MFD simulation jobs. It comes with a (growing) number of basic fragment sets for different application areas (e.g. surfactants, biomembranes, peptides/proteins) and includes a specifically tailored fragment set constructed according to a customer's R&D needs in addition.