IMR Press / FBL / Volume 14 / Issue 11 / DOI: 10.2741/3525

Frontiers in Bioscience-Landmark (FBL) is published by IMR Press from Volume 26 Issue 5 (2021). Previous articles were published by another publisher on a subscription basis, and they are hosted by IMR Press on as a courtesy and upon agreement with Frontiers in Bioscience.

Open Access Article
Rationalising the vibrational spectra of biomolecules using atomistic simulations
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1 Nachwuchsgruppe Theorie – SFB 569, Albert-Einstein-Allee 11, University of Ulm, D-89081 Ulm, Germany

Academic Editor: Dirk Zahn

Front. Biosci. (Landmark Ed) 2009, 14(11), 4229–4241;
Published: 1 January 2009
(This article belongs to the Special Issue Atomistic simulations in biosciences: models and methods)

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.

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