Calculation of low-frequency vibrational modes of biologically important isomers

Inke Jones; Tamath J. Rainsford; Bernd M. Fischer; Derek Abbott

doi:10.1117/12.695404

14 December 2006 Calculation of low-frequency vibrational modes of biologically important isomers

Inke Jones, Tamath J. Rainsford, Bernd M. Fischer, Derek Abbott

Proceedings Volume 6416, Biomedical Applications of Micro- and Nanoengineering III; 641607 (2006) https://doi.org/10.1117/12.695404
Event: SPIE Smart Materials, Nano- and Micro-Smart Systems, 2006, Adelaide, Australia

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.

Citation Download Citation

Inke Jones, Tamath J. Rainsford, Bernd M. Fischer, and Derek Abbott "Calculation of low-frequency vibrational modes of biologically important isomers", Proc. SPIE 6416, Biomedical Applications of Micro- and Nanoengineering III, 641607 (14 December 2006); https://doi.org/10.1117/12.695404

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