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Proceedings Paper

An analysis of the THz frequency signatures in the cellular components of biological agents
Author(s): Alexei Bykhovski; Tatiana Globus; Tatyana Khromova; Boris Gelmont; Dwight Woolard; Maria Bykhovskaia
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Paper Abstract

The development of an effective biological (bio) agent detection capability based upon terahertz (THz) frequency absorption spectra will require insight into how the constituent cellular components contribute to the overall THz signature. In this work, the specific contribution of ribonucleic acid (RNA) to THz spectra is analyzed in detail. Previously, it has only been possible to simulate partial fragments of the RNA (or DNA) structures due to the excessive computational demands. For the first time, the molecular structure of the entire transfer RNA (tRNA) molecule of E. coli was simulated and the associated THz signature was derived theoretically. The tRNA that binds amino acid tyrosine (tRNAtyr) was studied. Here, the molecular structure was optimized using the potential energy minimization and molecular dynamical (MD) simulations. Solvation effects (water molecules) were also included explicitly in the MD simulations. To verify that realistic molecular signatures were simulated, a parallel experimental study of tRNAs of E. coli was also conducted. Two very similar molecules, valine and tyrosine tRNA were investigated experimentally. Samples were prepared in the form of water solutions with the concentrations in the range 0.01-1 mg/ml. A strong correlation of the measured THz signatures associated with valine tRNA and tyrosine tRNA was observed. These findings are consistent with the structural similarity of the two tRNAs. The calculated THz signature of the tyrosine tRNA of E. coli reproduces many features of our measured spectra, and, therefore, provides valuable new insights into bio-agent detection.

Paper Details

Date Published: 19 May 2006
PDF: 10 pages
Proc. SPIE 6212, Terahertz for Military and Security Applications IV, 62120H (19 May 2006); doi: 10.1117/12.665272
Show Author Affiliations
Alexei Bykhovski, Univ. of Virginia (United States)
Tatiana Globus, Univ. of Virginia (United States)
Tatyana Khromova, Univ. of Virginia (United States)
Boris Gelmont, Univ. of Virginia (United States)
Dwight Woolard, U.S. Army Research Lab. (United States)
Maria Bykhovskaia, Lehigh Univ. (United States)

Published in SPIE Proceedings Vol. 6212:
Terahertz for Military and Security Applications IV
Dwight L. Woolard; R. Jennifer Hwu; Mark J. Rosker; James O. Jensen, Editor(s)

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