Getting into shape: Conformational and supramolecular landscapes in small biomolecules and their hydrated clusters

Abstract

The last few years have seen a very rapid growth in understanding the influence of non-bonded, particularly hydrogen-bonded interactions, on the shapes and conformations of flexible molecules, including those of pharmacological or biological importance, and of the supramolecular structures of their hydrated clusters. This has come about through the combination of a wide range of newly developed spectroscopic strategies, many of which are laser-based, coupled with powerful and widely available ab initio codes for structural computation. The consequent rapid growth of a new link between the worlds of chemistry and biophysics is surveyed in a review which introduces the range of present strategies, their origins, and their application to studies of neutrotransmitters, amides and peptides, amino acids and nucleic acid bases. It concludes with a prospectus for the future.