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Proceedings Paper

Calculation of low-frequency vibrational modes of biologically important isomers
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Paper Abstract

In this paper we compare the value of different molecular modeling techniques for the prediction of vibrational modes, especially in the mid- and far-infrared region. There is a wide range of different levels of theory available for molecular modelling - the choice depending on the kind of system to be investigated. For our calculations we use different theoretical approaches such as Hartree-Fock and Density functional theory. We also compare the performances of two available electronic structure programs-Gamess-US and Gaussian03. As examples, we use two different retinoids - all-trans retinal and all-trans retinoic acid - derivatives of Vitamin A.

Paper Details

Date Published: 14 December 2006
PDF: 11 pages
Proc. SPIE 6416, Biomedical Applications of Micro- and Nanoengineering III, 641607 (14 December 2006); doi: 10.1117/12.695404
Show Author Affiliations
Inke Jones, The Univ. of Adelaide (Australia)
Tamath J. Rainsford, The Univ. of Adelaide (Australia)
Bernd M. Fischer, The Univ. of Adelaide (Australia)
Derek Abbott, The Univ. of Adelaide (Australia)


Published in SPIE Proceedings Vol. 6416:
Biomedical Applications of Micro- and Nanoengineering III
Dan V. Nicolau, Editor(s)

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