HPC and 2013 Nobel Laureate in Chemistry

Recently Nobel Laureate Prof. Martin Karplus (together with Prof. Michael Levitt and Prof. Arieh Warshel) represents an important award as it highlights the definitive importance of computer simulations in modelling and understanding chemical reactions. In particular, their studies on mixed QM/MM methods for simulation of proteins (and other biomolecules) are a powerful tool to study the structure/function relationship of proteins at atomic details and a valid resource to investigate genetic diseases so that to speed up the process of designing potentially suitable drugs, to be tested experimentally and clinically.

Cineca hosts some of the most powerful computers in the world, suitable for studying protein structure and function at a computational level by running molecular dynamics simulations using on purpose software (NAMD, Amber, Gromacs). Currently, a third of all simulations running on our Blue Gene/Q system are based on the computational methods developed by Prof. Karplus and his colleagues.