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Modeling and simulation of complex molecular systems requires a multi-scale and multi-methodological approach. This is particularly evident in bio-systems, whose hierarchical organization naturally suggests addressing them at different resolutions (e.g. atomistic or coarse grained), and it has also become clear in materials science, where often different approaches need to be combined (e.g. Quantum Chemistry and classical molecular dynamics).

MusCaDe is a web-lab for multi-scale modeling and simulation applications. It provides freeware software modules (standalone or usable in combination) aimed at (i) interfacing the most popular modeling and simulation MD codes (ii) addressing typical issues for the parameterization of low-resolution models (iii) transfer information among resolutions (iv) reconstruct high-resolution models.

MusCaDe applications currently focus on two classes of systems:

Biomolecular systems

Minimalist Coarse Grained (CG)  and MesoScale (MS) models for proteins, nucleic acids and other bio-molecules, developed, implemented and combined with QM and MM levels in multi-scale approaches.

Graphene-based materials

QM and MM levels are combined to simulate graphene based nano-structured system in chemical/physical interaction with hydrogen.