Theory of 14N and 17O Nuclear Quadrupole Interactions in Polyglycine and Glycine in the Protein Chain of Cytochrome c

R. H. Scheicher a, D. Cammarere a,b,  N. Sahoo a,c, K. Nagamine d,e and T. P. Das a *

a  Department of Physics, State University of New York at Albany, Albany, NY, 12222, USA
b  Tamarac High School, Brittenkill, NY, USA
c  Department of Radiation Oncology, Albany Medical College, Albany NY, 12208, USA
d  Muon Science Laboratory, RIKEN (The Institute of Physical and Chemical Research), Wako, Saitama 351-0198, Japan
e  Meson Science Laboratory, High Energy Accelerator Research Organization, Tsukuba, Ibaraki 305-0801, Japan

*  Corresponding Author: FAX 1-518-442-5260

As part of our ongoing investigations [1] on hyperfine properties of nuclei and attached probes (like muonium) in the protein chain of Cytochrome c, we have been studying the 14N and 17O nuclear quadrupole interactions in the amino acids in the protein chain at different sites where they occur. As a specific example of one of the amino acids in this context, we shall present our results on Glycine in the homo-molecular polymer Polyglycine and the hetero-molecular environment occurring at a particular region of the protein chain which has been chosen to be far away from the heme unit to make the results more characteristic of the chain.
In the Polyglycine polymer, our results for the 14N and 17O coupling constants e2qQ and asymmetry parameters h  [2] for a central Glycine in a chain of odd numbered molecules are used to study how the e2qQ and h vary with the chain length and to compare with the results for the isolated Glycine molecule [3].
Corresponding results for the case of Glycine in the hetero-molecular chain at the chosen region of Cytochrome c will be presented and compared with Polyglycine and isolated Glycine molecule.
The Hartree-Fock Cluster procedure [4] is being used for the investigations for all the results to be reported.

[1] D. Cammarere et al., Physica B 289-290, 636 (2000).
[2] T. P. Das and E. L. Hahn, “Nuclear Quadrupole Resonance Spectroscopy”, Academic Press Inc., New York (1958).
[3] R. H. Scheicher et al., Paper at this Conference entitled “Theory of Nuclear Quadrupole Interactions in 14N and 17O in the Single Amino Acids Occurring in the Protein Chain of Cytochrome c”.
[4] See for instance T. P. Das in “Electronic Properties of Solids Using Cluster Methods”, T.A. Kaplan and S. D. Mahanti ed., Plenum Press, New York (1995), p. 1.

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