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Computing infrared spectra of proteins using the exciton model

The ability to compute from first principles the infrared spectrum of a protein in solution phase representing a biological system would provide a useful connection to atomistic models of protein structure and dynamics. Indeed, such calculations are a vital complement to 2DIR experimental measuremen...

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Pubblicato in:J Comput Chem
Autori principali: Husseini, Fouad S., Robinson, David, Hunt, Neil T., Parker, Anthony W., Hirst, Jonathan D.
Natura: Artigo
Lingua:Inglês
Pubblicazione: John Wiley and Sons Inc. 2016
Soggetti:
Accesso online:https://ncbi.nlm.nih.gov/pmc/articles/PMC5434914/
https://ncbi.nlm.nih.gov/pubmed/27868210
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1002/jcc.24674
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