An innovative synergistic grid approach to the computational study of protein aggregation mechanisms

摘要: Thanks to the advances in grid technologies, we are able propose here an evolution of our molecular simulator that, when moving larger systems, instead reducing granularity dynamical treatment (as is often done dynamics studies such systems) exploits extra power approach end preserving detailed nature theatomistic formulation interaction. Key steps are: (1) assemblage interaction based on a composition ab initio intramolecular data and portable parameterization intermolecular potential linking evaluation potentials partitioning polarizability; (2) exploitation efficient coordinated porting running codes European distributed computing infrastructure. As prototype case study, N-methylacetamide dimer vacuo has been considered formation possible conformers analyzed.