@article { , title = {Rationalising the vibrational spectra of biomolecules using atomistic simulations}, 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.}, doi = {10.2741/3525}, eissn = {1093-4715}, issn = {1093-4715}, issue = {11}, journal = {Frontiers in bioscience : a journal and virtual library}, note = {Batch 004. Output ID 28316. Please clarify Interdisciplinary section. The 'Unit of Assessment' is only required if you have ticked YES to the Interdisciplinary section. Thanks Katy}, pages = {4229-4241}, publicationstatus = {Published}, publisher = {Frontiers in Bioscience}, url = {https://hull-repository.worktribe.com/output/399990}, volume = {14}, keyword = {Specialist Research - Other, General Biochemistry, Genetics and Molecular Biology, General Immunology and Microbiology, General Medicine}, year = {2024}, author = {Benoit, David M.} }