Professor Markus Meuwly
Department of Chemistry
University of Basel
Basel, Switzerland

Monday, July 7, 2008
3:00 pm (CT)
3269 Beckman Institute

Abstract

Atomistic Simulations are an established computational method to investigate gas- and condensed-phase systems. Recent extensions to force fields incorporate more details and allow to more quantitatively understand particular processes. In this seminar I will describe some of these methods and their use to understand the energetics, [vibrational] spectroscopy and reactions in biological and physico-chemical systems. For myoglobin interacting with diatomic ligands the vibrational spectroscopy of the ligand and its rebinding kinetics are long-standing problems in biophysics which continue to attract the attention of experimentalists and computational chemists. The relationship between spectroscopy and structure is an interesting problem in the physical chemistry of doped ices which play an important role in astrophysics.