dc.creator James, William H., III en_US dc.creator Buchanan, Evan G. en_US dc.creator Müller, Christian W. en_US dc.creator Baquero, Esteban E. en_US dc.creator Dean, Jacob C. en_US dc.creator Zwier, Timothy S. en_US dc.creator Nix, Michael G. D. en_US dc.creator Choi, Soo Hyuk en_US dc.creator Guo, Li en_US dc.creator Gellman, Samuel H. en_US dc.date.accessioned 2010-07-12T14:17:14Z dc.date.available 2010-07-12T14:17:14Z dc.date.issued 2010 en_US dc.identifier 2010-TB-08 en_US dc.identifier.uri http://hdl.handle.net/1811/46295 dc.description Author Institution: Department of Chemistry, Purdue University, West Lafayette, IN 47907; School of Chemistry, University of Bristol, Bristol BS8 1TS, UK; Department of Chemistry, University of Wisconsin-Madison, Madison, WI 53706 en_US dc.description.abstract IR/UV double-resonance spectroscopy has been utilized to elucidate the intrinsic conformational preferences of naturally occurring $\alpha$-peptides and synthetic $\beta$-, $\alpha$/$\beta$-, and $\gamma$-peptides. These studies used as the primary spectral probe the amide NH stretch region, demonstrating the power of double-resonance methods and highlighting the ability of even short peptide mimics to form a variety of intramolecular hydrogen bonded architectures. In this talk, we extend our studies of the full complement of some 30 conformations of these molecules into the mid-infrared, where the Amide I region (1600-1800 $\wn$) can provide complementary insight to the nature of the hydrogen bonding involved. Our goal is to provide a unique data set on which to test current theories of Amide I coupling used in the analysis of multi-dimensional infrared spectra of peptides in solution. The spectroscopic data will be compared with density functional theory (DFT) calculations and the transition dipole coupling (TDC) model. The results present the dependence of the C=O stretch vibrations on hydrogen bonding, inter-amide distance, and through-bond and through-space coupling. en_US dc.language.iso en en_US dc.publisher Ohio State University en_US dc.title SINGLE-CONFORMATION SPECTROSCOPIC INVESTIGATION OF PEPTIDE BUILDING BLOCKS IN THE AMIDE I SPECTRAL REGION: COMPARISON OF EXPERIMENT TO DENSITY FUNCTIONAL THEORY AND THE TRANSITION DIPOLE COUPLING MODEL en_US dc.type Article en_US
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