KOMET331/3

Abstract

The aim of this project is to characterize by means of molecular dynamics simulations the behavior of biological macromolecules with a particular focus on their properties at interfaces. Nanomaterials are entering more and more pervasively our daily life although very often not much is known about the way they interact with our organism. The virtually infinite design flexibility of those material promises tailored solutions for problems in several different areas including medicine and the life sciences. In particular, extensive research activity in Mainz is dedicated to studying nanomaterials as possible drug carriers, that is means to target drugs efficiently to specific tissues. When materials come into contact with our organism, for example medical implants or injected nanoparticles, they are covered by a large amount of biological macromolecules, including large amounts of proteins. Here we use atomistic molecular dynamics simulations to study how proteins interact with materials like silica, which is often used as a core component of nanoparticles, or with hydrophilic polymers, which are often used as coatings for nanoparticles to improve their behavior. Besides these specific goals, we also work in the direction of developing efficient analysis tools for molecular dynamics simulations, like for example efficient clustering algorithms exploiting gpu computing.