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Proceedings Paper

Computational modeling structure and spectra of biological chromophores
Author(s): Jack R. Collins; Igor A. Topol; Alexander V. Nemukhin; Alexander P. Savitsky
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Paper Abstract

Modern computational approaches based on quantum mechanical methods to characterize structures and optical spectra of biological chromophores in the gas phase, in solutions and proteins are discussed. Primary attention is paid to the chromophores from the family of the green fluorescent protein (GFP) widely used as a biomarker in living cells. Beyond GFP, photophysical properties of the monomeric teal fluorescent protein (mTFPI) and the kindling fluorescent protein asFP595 are simulated. We apply modern quantum chemical approaches for high level calculations of the structures of the chromophore binding pockets and to estimate spectral bands corresponding to the S0-S1 optical transitions. A special attention is paid to evaluate effects of point mutations in the vicinity of the chromophore group. Theoretical data provide important information on the chromophore properties aiming to interpret the results of experimental studies of fluorescent proteins.

Paper Details

Date Published: 17 February 2009
PDF: 5 pages
Proc. SPIE 7191, Fluorescence In Vivo Imaging Based on Genetically Engineered Probes: From Living Cells to Whole Body Imaging IV, 719102 (17 February 2009); doi: 10.1117/12.807913
Show Author Affiliations
Jack R. Collins, SAIC-Fredrick, Inc. (United States)
Igor A. Topol, SAIC-Fredrick, Inc. (United States)
Alexander V. Nemukhin, M. V. Lomonosov Moscow State Univ. (Russian Federation)
Alexander P. Savitsky, A.N. Bach Institute of Biochemistry (Russian Federation)


Published in SPIE Proceedings Vol. 7191:
Fluorescence In Vivo Imaging Based on Genetically Engineered Probes: From Living Cells to Whole Body Imaging IV
Alexander P. Savitsky; Yingxiao Wang, Editor(s)

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