Dr David Benoit D.Benoit@hull.ac.uk
Senior Lecturer in Molecular Physics and Astrochemistry
Rationalising the vibrational spectra of biomolecules using atomistic simulations
Benoit, David M.
Authors
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 |
Electronic 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 |
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