Recent work by Peter Warburton and Ray Poirier has looked at defining both atoms and bonds in molecules by looking at the radial electron density. Continuing work in this direction will lead to new techniques in molecular modeling that are anticipated to significantly speed up many molecular modeling calculation types.
The research group of Travis Fridgen is exploring
the interactions of metal ions with biomolecules and the fundamental
forces which give biomolecules their three-dimensional shape. Graduate
and undergraduate research student's in Dr. Fridgen's group are using
state-of-the-art instrumentation, combining ion-trapping mass
spectrometry with tunable infrared lasers to spectroscopically probe the
structures of these ions in the gas phase.
Recently (DOI: 10.1021/jp809993k) they have shown that solvating metal-ion bound DNA bases results in a huge structural change, promoting intramolecular hydrogen bonding.