Detail:
Abstract: Many approaches, computational and experimental, are being pursued to solve the protein folding problem. One particularly exciting area is fast time-resolved spectroscopy, both in the infrared and ultraviolet regions of the electromagnetic spectrum, the latter via time-resolved electronic circular dichroism spectroscopy. These spectroscopic methods offer resolution on a nanosecond (or faster) timescale, but they do not provide the spatial resolution of techniques like X-ray crystallography or NMR. The thrust of our research is to underpin fast timescale spectroscopic studies of protein folding with a stronger theoretical foundation. Recent developments are opening up interesting new areas for the study of ultrafast dynamics. We discuss recent progress in bringing together molecular dynamics simulations of proteins, quantum chemical ab initio calculations on peptides and state-of-the-art methods for simulating infrared and ultraviolet spectroscopy.
