Crossing the Boundaries within Computational Chemistry: From Molecular Dynamics to Cheminformatics and back

Abstract

The research in the group for computational chemistry at the ETH Zurich focuses on the development of methods and software for classical molecular dynamics simulations and cheminformatics, and their application to biological and chemical questions. Here, important advances and challenges in these subfields of computational chemistry are reviewed and potential opportunities for cross-fertilization are outlined.

Keywords

• Cheminformatics
• Molecular dynamics simulations