TITLE: TOWARDS REALISTIC SIMULATIONS OF BIOPHYSICAL MOLECULES

SPEAKER: Professor Celeste Sagui,

The explosive growth of computer power over the past two decades has led to the development of large-scale simulation techniques whose aim is to directly reproduce or simulate processes on a molecular level. Molecular dynamics simulations, of both a classical and quantum nature, have proven to be invaluable in elucidating the structural, mechanical, electrical and chemical properties of diverse sets of materials. However, the accurate simulation of biologically active macromolecules still remains a formidable computational challenge due to the characteristic length- and time-scales involved, i.e., how to realistically simulate hundreds of thousands of atoms over more than the nanosecond time-scale. In this talk, we will review some of the achievements of classical molecular dynamics simulations, with special emphasis on the role of long-range electrostatic interactions on the structure of biomolecules. We will then present some recent algorithmic developments for the efficient and accurate treatment of electrostatic interactions and conclude with a general outlook on the field.