Diatomic Molecules as Spectroscopic Probes for Protein Interiors
With recent advances in both, experiment and computer simulations, it
has become possible to investigate the dynamics of small molecules in
heterogeneous environments. This is of particular interest because
small ligands can be used as an experimental probe to investigate the
interior - especially electrical fields - of proteins.
Atomistic Simulations are an established computational method to
investigate gas- and condensed-phase systems. Recent extensions to
force fields incorporate more details in better representing
electrostatic interactions 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 and vibrational
spectroscopy of diatomic spectroscopic probes in biological and
physico-chemical systems. In particular, I will show how and to what
extent results from infrared spectroscopy can be related to three
dimensional structure. This is a difficult and challenging problem in
the characterization of complex systems which can be addressed by
using a combination of experiment and computation.