Research in the Harbison group

The nuclear magnetic resonance (NMR) frequencies of atoms such as 1H, 13C, 31P, and so on, are exquisitely sensitive to their environment. That environment includes electrons in closed shells, open shells and bonds, and other nuclei in constant motion, and also depends on the orientation of these objects relative to the large magnetic field we apply to the sample. We use the NMR frequency to probe the structure of DNA and RNA, as well as the chemistry and dynamics of hydrogen bonding.

However, to understand these NMR frequencies we must also be able to interpret them. An ever-more-important aspect of our research is therefore to use high-level quantum chemical methods to calculate molecular structures, and all sorts of spectra. We do these 'computer experiments' on everything from diatomic molecules, to endohedral fullerenes (atoms or molecules trapped in buckyball cages), to DNA. This work not only will help understand the structure and function of the molecules that make up the genetic code, and enzyme active sites, but it may also have impact in areas as apparently unrelated as quantum computing and medical imaging (MRI).

People in our group

Some recent papers

J. Persons, G. S. Harbison (2007) The 14N quadrupole coupling in hexamethylenetriperoxidediamine (HMTD) Magn. Reson. Chem. 45, 905 - 908.

M. Shortridge, K. A. Mercier, D. S. Hage, G. S. Harbison, R. Powers (2008) Estimating Protein-Ligand Binding Affinity Using High-Throughput Screening by NMR, J. Combinator. Chem. 10, 948 - 958.

A. S. Lipton, R. W. Heck, W. A. de Jong, A. R. Gao, X. Wu, A. Roehrich, G. S. Harbison, P. D. Ellis (2009) The Low Temperature 65Cu NMR Spectroscopy of the Cu+ Site in Azurin J. Am. Chem. Soc., 131, 13992 - 13999.

M. N. Kinde-Carson, C. Ferguson, N. A. Oyler, G. S. Harbison, G. A. Meints (2010) Solid State 2H NMR Analysis of Furanose Ring Dynamics in DNA Containing Uracil J. Phys. Chem. B, 114, 3285 - 3293.

G. S. Harbison (2011) Thermal averaging of the spin-rotation coupling in small molecules leads to an isotropic NMR shielding J. Magn. Reson., 12, 299 - 303.

G. S. Harbison (2012) Nuclear Quadrupole Resonance, in Methods in Materials Research, Elton N. Kaufmann, ed., Wiley, NY, in press.

B. Worley, G. Richard, G. S. Harbison, R. Powers (2012) 13C NMR Reveals No Evidence of n-* Interactions in Proteins PLoS One, submitted.


Written by Gerry Harbison, who is solely responsible for its content. Comments, questions, snide remarks, or breathless adulation can be sent to Gerry at :
 gerry@setanta.unl.edu
.

 Last updated 4/20/2012 2:49 PM