Valentina Tozzini @ Colloquia 2016 Unipi  

Pisa - 10.02.2016 - Valentina Tozzini @ Colloquia 2016 Unipi
"Colloquia 2016", martedi 23 febbraio, alle 15:00, in aula 131 (edificio C, piano terra), del Dipartimento di Fisica dell'università di Pisa
la Dr.ssa Valentina Tozzini (Istituto Nanoscienze del Cnr e Scuola Normale Superiore, Pisa) terrà un seminario dal titolo
Multi-scale simulations from bio-molecules to graphene

Starting from the half of the past century, the idea of multi-scale Simulations accompanied the era of computational chemistry and physics basically from its early days to now, up to the Nobel prize for Chemistry to the fathers of the approach Martin Karplus, Michael Levitt and Arieh Warshel in 2013.
The Nobel prize is fully justified by two circumstances. One is the creativity of the idea, simple and powerful at the same time: the natural organization of the complex systems, hierarchically distributed over different levels of resolution, directly suggests to use and combine simulation approaches with different resolution/accuracy levels (QM, MM, coarse grained, meso scale) in a coherent framework, and reproduce the same hierarchy in the simulation. The second is the pervasion of the approach demonstrated by over 50 years of its development and applications in chemistry, physics, biochemistry, engineering and material science.
The approach will be illustrated by means of recent applications and studies, both to graphene-based systems and to macro-molecular systems of biological interest. Analogies and divergences will be highlighted, though, however, the general aspects of the methodology are maintained.
With an historical perspective, the intimate relationship between the development of multi-scale simulations and increase of computational system power is also analyzed.



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