Title :
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
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;
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
DOI :
10.1109/IST.2008.4659990
