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Methods and Applications

Multi-scale modeling consists in combining different resolution representations of a given system, in order to address larger systems in silico without losing accuracy. This powerful idea was awarded with the Nobel Prize for Chemistry 2013 to the fathers of multi-scaling, Martin Karplus, Michael Levitt, and Arieh Warshel, and its implementation has committed plethora of scientists in the last fifty years [1].

MusCaDe develops and disseminates methods and sofware tools to aid this approach, and to apply it to systems of high relevance in life science and material science. MusCaDe uses both established theories, models and approaches (Density Functional Theory, Classical MD with atomistic force fields (e.g. Amber, CHARMM) and MARTINI CG model for bio-systems), and newly developed ones for the very coarse grained levels (minimalist and meso-scale models for bio-systems).

References

  1. Valentina Tozzini - Multiscale Modeling of Proteins Accounts of Chemical Research 2:220-230 (2010)

 

Related Projects

GRAFLEX - a Marie Skłodowska Curie Action