Ab initio calculations of NMR spin-Hamiltonian parameters for the polyamines of prostate tissue

Author

Atieh, Z. ; Allouche, A.R. ; Frécon, M. ; Graveron-Demilly, D. ; Fauvelle, F.

Author_Institution

Univ. Claude Bernard Lyon 1, Villeurbanne

fYear

2008

fDate

10-12 Sept. 2008

Firstpage

307

Lastpage

310

Abstract

¹H nuclear magnetic resonance NMR spin-Hamiltonian parameters: chemical shifts delta and spin-spin coupling constants J have been calculated for the three polyamines: putrescine, spermidine and spermine present in prostate tissue using density functional theory. Molecules in the gas-phase as well as in solution in water were investigated. From calculated delta and J values, NMR spectra were simulated and compared to experimental ones acquired at 400 MHz for each polyamine in solution in D₂O. From these comparisons, reliable NMR parameters are proposed for putrescine, spermidine and spermine.

Keywords

ab initio calculations; biological tissues; biomedical NMR; chemical shift; density functional theory; molecular biophysics; proteins; spin Hamiltonians; ¹H nuclear magnetic resonance NMR; NMR spin-Hamiltonian; ab initio calculations; chemical shifts; density functional theory; frequency 400 MHz; gas-phase molecules; polyamines; prostate tissue; putrescine; spermidine; spermine; spin-spin coupling constants; Chemicals; Chemistry; Conferences; Couplings; Density functional theory; Geometry; Nuclear magnetic resonance; Orbital calculations; Solid modeling; Solvents; DFT calculations; NMR parameters; component; putrescine; spermidine; spermine;

fLanguage

English

Publisher

ieee

Conference_Titel

Imaging Systems and Techniques, 2008. IST 2008. IEEE International Workshop on

Conference_Location

Crete

Print_ISBN

978-1-4244-2496-2

Electronic_ISBN

978-1-4244-2497-9

Type

conf

DOI

10.1109/IST.2008.4659990

Filename

4659990