Infrared spectroscopy of nicotinamide adenine dinucleotides in one and two dimensions

Niall Simpson, Daniel J. Shaw, Pim W J M Frederix, Audrey H. Gillies, Katrin Adamczyk, Gregory M. Greetham, Michael Towrie, Anthony William Parker, Paul A. Hoskisson, Neil T. Hunt

Research output: Contribution to journalArticlepeer-review

7 Citations (Scopus)


The development of multidimensional spectroscopic tools capable of resolving site-specific information about proteins and enzymes in the solution phase is an important aid to our understanding of biomolecular mechanisms, structure, and dynamics. Nicotinamide adenine dinucleotide (NAD) is a common biological substrate and so offers significant potential as an intrinsic vibrational probe of protein-ligand interactions but its complex molecular structure and incompletely characterized infrared spectrum currently limit its usefulness. Here, we report the FTIR spectroscopy of the oxidized and reduced forms of NAD at a range of pD values that relate to the "folded" and "unfolded" forms of the molecules that exist in solution. Comparisons with structural analogs and the use of density functional theory simulations provide a full assignment of the observed modes and their complex pD dependencies. Finally, ultrafast two-dimensional infrared spectra of the oxidized and reduced forms of NAD are reported and their usefulness as biomolecular probes is discussed.
Original languageEnglish
Pages (from-to)16468-16478
Number of pages11
JournalJournal of Physical Chemistry B
Issue number51
Publication statusPublished - 27 Dec 2013


  • infrared spectroscopy
  • nicotinamide adenine dinucleotides
  • NAD


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