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Philos Trans A Math Phys Eng Sci. 2007 Dec 15;365(1861):2799-812.

Computing protein infrared spectroscopy with quantum chemistry.

Author information

1
School of Chemistry, University of Nottingham, University Park, Nottingham NG7 2RD, UK. nick.besley@nottingham.ac.uk

Abstract

Quantum chemistry is a field of science that has undergone unprecedented advances in the last 50 years. From the pioneering work of Boys in the 1950s, quantum chemistry has evolved from being regarded as a specialized and esoteric discipline to a widely used tool that underpins much of the current research in chemistry today. This achievement was recognized with the award of the 1998 Nobel Prize in Chemistry to John Pople and Walter Kohn. As the new millennium unfolds, quantum chemistry stands at the forefront of an exciting new era. Quantitative calculations on systems of the magnitude of proteins are becoming a realistic possibility, an achievement that would have been unimaginable to the early pioneers of quantum chemistry. In this article we will describe ongoing work towards this goal, focusing on the calculation of protein infrared amide bands directly with quantum chemical methods.

PMID:
17855213
DOI:
10.1098/rsta.2007.0018
[Indexed for MEDLINE]

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