Rationalising the vibrational spectra of biomolecules using atomistic simulations

Benoit, David M.

doi:10.2741/3525

Rationalising the vibrational spectra of biomolecules using atomistic simulations

Benoit, David M.

Authors

Dr David Benoit D.Benoit@hull.ac.uk
Senior Lecturer in Molecular Physics and Astrochemistry

Abstract

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.

Citation

Benoit, D. M. (2009). Rationalising the vibrational spectra of biomolecules using atomistic simulations. Frontiers in Bioscience, 14(11), 4229-4241. https://doi.org/10.2741/3525

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
DOI	https://doi.org/10.2741/3525
Keywords	General Biochemistry, Genetics and Molecular Biology; General Immunology and Microbiology; General Medicine
Public URL	https://hull-repository.worktribe.com/output/399990
PMID	19273347