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Rationalising the vibrational spectra of biomolecules using atomistic simulations

Benoit, David M.


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Dr David Benoit
Senior Lecturer in Molecular Physics and Astrochemistry


This review presents an account of the recent developments in the use of atomistic simulations to predict vibrational spectra of biomolecules. I give an overview of the concepts used in the various theoretical vibrational models and discuss their relative merits and weaknesses. The issue of anharmonicity in vibrational dynamics is examined in particular detail, owing to its crucial influence on simulations of vibrational spectra for flexible biosystems. The performance of each technique is illustrated by typical applications that show the latest work in this field on systems of biological interest, with a particular focus on the vibrational dynamics of the amide group in peptides.


Benoit, D. M. (2009). Rationalising the vibrational spectra of biomolecules using atomistic simulations. Frontiers in Bioscience, 14(11), 4229-4241.

Journal Article Type Review
Acceptance Date Dec 31, 2009
Publication Date 2009
Journal Frontiers in bioscience : a journal and virtual library
Print ISSN 1093-4715
Publisher Frontiers in Bioscience
Peer Reviewed Peer Reviewed
Volume 14
Issue 11
Pages 4229-4241
Keywords General Biochemistry, Genetics and Molecular Biology; General Immunology and Microbiology; General Medicine
Public URL
PMID 19273347