Calculation of Raman optical activity spectra for vibrational analysis
By looking back on the history of Raman Optical Activity (ROA), the present article shows that the success of this analytical technique was for a long time hindered, paradoxically, by the deep level of detail and wealth of structural information it can provide. Basic principles of the underlying the...
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| Published in | Analyst (London) Vol. 14; no. 9; pp. 2944 - 2956 |
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| Main Authors | , , , |
| Format | Journal Article |
| Language | English |
| Published |
England
07.05.2015
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| Subjects | |
| Online Access | Get full text |
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| Summary: | By looking back on the history of Raman Optical Activity (ROA), the present article shows that the success of this analytical technique was for a long time hindered, paradoxically, by the deep level of detail and wealth of structural information it can provide. Basic principles of the underlying theory are discussed, to illustrate the technique's sensitivity due to its physical origins in the delicate response of molecular vibrations to electromagnetic properties. Following a short review of significant advances in the application of ROA by UK researchers, we dedicate two extensive sections to the technical and theoretical difficulties that were overcome to eventually provide predictive power to computational simulations in terms of ROA spectral calculation. In the last sections, we focus on a new modelling strategy that has been successful in coping with the dramatic impact of solvent effects on ROA analyses. This work emphasises the role of complementarity between experiment and theory for analysing the conformations and dynamics of biomolecules, so providing new perspectives for methodological improvements and molecular modelling development. For the latter, an example of a next-generation force-field for more accurate simulations and analysis of molecular behaviour is presented. By improving the accuracy of computational modelling, the analytical capabilities of ROA spectroscopy will be further developed so generating new insights into the complex behaviour of molecules.
This review provides the necessary knowledge to accurately model ROA spectra of solvated systems and interpret their vibrational characteristics. |
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| Bibliography: | Ewan Blanch After obtaining a PhD in Physical Chemistry in 1996 from the University of New England in Australia, Ewan Blanch was a post doc with Professor Laurence Barron FRS at the University of Glasgow where he learned about ROA spectroscopy and its biological applications. In 2003 he started a Lectureship in Biophysics at UMIST, which became part of the Faculty of Life Sciences at the University of Manchester in 2004. In January 2015 he moved back to Australia and was appointed a Professor of Physical Chemistry at RMIT University in Melbourne. Shaun T. Mutter obtained his PhD in computational chemistry from Cardiff University in 2013 and is currently a postdoctoral research associate in the Manchester Institute of Biotechnology at the University of Manchester. His research interests lie in the calculation and analysis of Raman optical activity spectra of biomolecules, with a particular emphasis on carbohydrates. Paul Popelier Educated in Flanders up to PhD level, Paul Popelier is currently Professor of Chemical Theory and Computation at the University of Manchester. His group works on a novel protein force field, developed from scratch, based on atoms defined by the method of Quantum Chemical Topology (QCT). His 185 publications include three books and 25 single-author items. Francois Zielinski In Rouen (France), François Zielinski graduated with a MSc in Chemical Engineering (INSA, 2008), a PhD in Theoretical Chemistry (Univ., 2012). He joined thereafter the group of Pr. Popelier as a postdoctoral research associate at the University of Manchester. Besides Quantum Chemical Topology, he pursues an interest in computational and modelling techniques. ObjectType-Article-2 SourceType-Scholarly Journals-1 ObjectType-Feature-3 content type line 23 ObjectType-Review-1 |
| ISSN: | 0003-2654 1364-5528 |
| DOI: | 10.1039/c4an02357a |