title: Infrared spectroscopy of nicotinamide adenine dinucleotides in one and two dimensions.
abstract: 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.
authors: Department of Physics, University of Strathclyde , SUPA, 107 Rottenrow East, Glasgow G4 0NG, United Kingdom.
authors: Niall
authors: N
authors: Simpson
authors: Daniel J
authors: DJ
authors: Shaw
authors: Pim W J M
authors: PW
authors: Frederix
authors: Audrey H
authors: AH
authors: Gillies
authors: Katrin
authors: K
authors: Adamczyk
authors: Gregory M
authors: GM
authors: Greetham
authors: Michael
authors: M
authors: Towrie
authors: Anthony W
authors: AW
authors: Parker
authors: Paul A
authors: PA
authors: Hoskisson
authors: Neil T
authors: NT
authors: Hunt
mesh_terms: D008958:Models, Molecular; D008968:Molecular Conformation; D009243:NAD / Q000737:chemistry*; D011789:Quantum Theory; D017550:Spectroscopy, Fourier Transform Infrared
chemical_list: D009243:NAD