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2-Dimensional Infrared Spectroscopy and its Application to the Study of Protein Metal-Binding Ligands - Duane Couchot-Vore

Couchot-Vore, Duane (2014) 2-Dimensional Infrared Spectroscopy and its Application to the Study of Protein Metal-Binding Ligands - Duane Couchot-Vore. Master's Thesis, University of Pittsburgh. (Unpublished)

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The binding of protein to metal ions is essential to the functioning of thousands of enzymes. Although the action of many proteins is well known, there is less concrete knowledge about the mechanisms behind them because traditional methods such as NMR are orders of magnitude too slow to observe the dynamics. Two-dimensional infrared spectroscopy is able to probe molecular structure and dynamics on the sub-picosecond time scale. The fundamentals of 2D-IR spectroscopy is developed to enable the understanding of the process. The binding sites of many proteins such as those containing the widespread EF-hand motif rely on carbonyl ligands, both backbone amides and side-chain carboxylates. Butyramide and EDTA are analyzed with linear Fourier-transform and two-dimensional infrared spectroscopy. The data are consistent with published literature. Butyramide shows a binding time scale with water of 600 fs, which is consistent with the known weak binding of amides to metal in aqueous solutions. Vibrational frequencies are calculated using density functional theory. The carboxylate normal modes of calcium-bound EDTA show delocalization and energy splitting consistent with vibrational excitons.


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Item Type: University of Pittsburgh ETD
Status: Unpublished
CreatorsEmailPitt UsernameORCID
ETD Committee:
TitleMemberEmail AddressPitt UsernameORCID
Committee ChairGarrett-Roe, Seansgr@pitt.eduSGR
Committee MemberSaxena, Sunilsksaxena@pitt.eduSKSAXENA
Committee MemberLambrecht, Danielqclab@pitt.eduQCLAB
Date: 22 May 2014
Date Type: Publication
Defense Date: 6 February 2014
Approval Date: 22 May 2014
Submission Date: 15 May 2014
Access Restriction: No restriction; Release the ETD for access worldwide immediately.
Number of Pages: 80
Institution: University of Pittsburgh
Schools and Programs: Dietrich School of Arts and Sciences > Chemistry
Degree: MS - Master of Science
Thesis Type: Master's Thesis
Refereed: Yes
Uncontrolled Keywords: 2D-IR Spectroscopy EF-hand Amide Carboxylate
Date Deposited: 22 May 2014 18:45
Last Modified: 15 Nov 2016 14:20


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