Details of Grant 

EPSRC Reference:	EP/F029713/1
Title:	Solution Structures of Natural and Synthetic Chiral Oligomers and Polymers from Ab Initio Simulations of Raman Optical Activity Data
Principal Investigator:	Hecht, Dr L
Other Investigators:	Barron, Professor L
Researcher Co-Investigators:
Project Partners:
Department:	School of Chemistry
Organisation:	University of Glasgow
Scheme:	Standard Research
Starts:	15 January 2008	Ends:	14 January 2011	Value (£):	395,276
EPSRC Research Topic Classifications:	Analytical Science Carbohydrate Chemistry Chemical Biology Chemical Structure
EPSRC Industrial Sector Classifications:	Chemicals Healthcare
Related Grants:
Panel History:	Panel Date Panel Name Outcome 10 Oct 2007 Chemistry Prioritisation Panel (Science) Announced
Summary on Grant Application Form
Knowledge of the three-dimensional structures of molecules in solution is essential for understanding their physical and chemical properties. This is especially important for the large molecules such as peptides, proteins and carbohydrates found in living systems; but it is also important for the design and application of large synthetic molecules ('supramolecular chemistry') in areas such as polymer technology and nanotechnology. However, the core technique used in structural chemistry and biology, namely crystal and fibre X-ray diffraction, cannot be applied to solutions; and the application of the main solution technique, namely nuclear magnetic resonance (NMR), is often compromised by the intrinsic flexibility of many large molecules in solution (although it is immensely valuable for, inter alia, proteins in their 'fixed' folded states). In the proposed research, the novel spectroscopic technique of Raman optical activity (ROA) will be applied to this problem. Most biological molecules in water (the natural biological medium) may be studied using ROA, which is an incisive probe of their three-dimensional structure. One of the reasons for the special incisiveness of ROA in this situation is that it is sensitive to chirality, meaning handedness as in right- and left-handed screws, in molecular structure, a property possessed by these molecules. For example, proteins are constructed from polypeptide chains of exclusively the 'L-enantiomers' of amino acids rather than the mirror-image 'D-enantiomers', and carbohydrates found in nature are nearly always built from the 'D-enantiomers' rather than the 'L-enantiomers' of basic sugar rings such as glucose. ROA works by passing a laser light beam through a solution of the chiral molecules and detecting tiny right- or left-circularly polarized components in the light scattered away from the sample using very sensitive instruments. The ROA measurements, presented in the form of a spectrum, are able to provide valuable new information about the structure and three-dimensional shape of the molecule. ROA was pioneered in our Glasgow laboratory, and we are leading world experts in this type of spectroscopy. Until recently, structural information has mainly been deduced indirectly from ROA spectra by comparing spectral patterns with those observed in the spectra of molecules covering a range of previously determined model structures (usually from crystal or fibre X-ray diffraction). However, thanks to developments in 'ab initio' quantum-chemical computational techniques, it is becoming possible to simulate ROA spectra theoretically for various possible model structures, thereby enabling detailed solution structures to be deduced directly from experimentally observed spectra. We propose to further develop these computational techniques and exemplify them by simulating the observed ROA spectra of a range of oligo- and polypeptides, proteins and carbohydrates. Some synthetic chiral polymers, which are attracting much current interest as possible structural and functional building blocks for nanoscience (often inspired by the homochirality and function of biological macromolecules), will also be studied. The overall aim is to develop generic methods for the reliable extraction of detailed solution structures and dynamic behaviour of chiral oligomers and polymers, both natural and synthetic.
Key Findings
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