Stretching Time and Length Scales in Biomolecular Modelling: Minisymposium Abstract

Abstract

Molecular modelling/simulation techniques have in three decades evolved to a powerful tool and scientific discipline of its own now used in many areas of physics, chemistry, and biology with applications from materials science to biotechnology. These techniques have naturally become applicable for more and complex systems largely thanks to the rapid development in computer technology. However in recent years a variety of new advanced and innovative techniques have been presented to push the time and length scales further towards nano/meso scale applications and soft matter. More efficient computational schemes have been proposed to treat long-ranged interactions, parallel algorithms are proposed to run on high-end fast computers, pc-clusters and heterogeneous GRID environment. Ab initio and hybrid QM/MM methods are becoming routine and developed to treat large systems. Multi-scale modelling schemes across several physical descriptions of matter from quantum mechanical systems with nuclei and electrons all the way to nano/meso/micro/macro levels are maturing rapidly. This minisymposium will highlight several of these latest techniques.