Publications in Scientific Journals:
V. Delchev, H. Mikosch:
"Theoretical study of the hydrogen-bonded complexes of the serotonin-water/hydrogen peroxide";
Journal of Molecular Modeling,
12
(2006),
3;
272
- 280.
English abstract:
Eight H-bonded complexes between serotonin (5-hydroxytryptamine) and water/hydrogen peroxide were studied at the B3LYP and HF levels of theory, using 6-31+G(d) basis functions. Thermodynamic analysis was performed in order to find the most stable complex. The calculated bonding parameters showed that the most stable H-bonded complex is formed between serotonin and hydrogen peroxide by means of the intermolecular H-bond -H2N....H-OOH.
Keywords:
Ab initio calculations; Density functional calculations; Hydrogen-bonds; 5-Hydroxytryptamine; Serotonin
"Official" electronic version of the publication (accessed through its Digital Object Identifier - DOI)
http://dx.doi.org/10.1007/s00894-005-0026-6
Electronic version of the publication:
http://www.springerlink.com/(fvicuy4512lvam45q5u0ifbi)/app/home/contribution.asp?referrer=parent&backto=issue,3,14;journal,3,104;browsepublicationsresults,879,1560;
Created from the Publication Database of the Vienna University of Technology.