Result: CAL3JHH: a Java program to calculate the vicinal coupling constants (3J H,H) of organic molecules.

Title:
CAL3JHH: a Java program to calculate the vicinal coupling constants (3J H,H) of organic molecules.
Authors:
Aguirre-Valderrama A; Grupo de Modelización y Diseño Molecular, Departamento de Química Orgánica, c/ Severo Ochoa s/n, Universidad de Granada, 18071, Granada, Spain., Dobado JA
Source:
Journal of computer-aided molecular design [J Comput Aided Mol Des] 2008 Dec; Vol. 22 (12), pp. 907-14. Date of Electronic Publication: 2008 Jul 10.
Publication Type:
Journal Article; Research Support, Non-U.S. Gov't
Language:
English
Journal Info:
Publisher: Springer Country of Publication: Netherlands NLM ID: 8710425 Publication Model: Print-Electronic Cited Medium: Print ISSN: 0920-654X (Print) Linking ISSN: 0920654X NLM ISO Abbreviation: J Comput Aided Mol Des Subsets: MEDLINE
Imprint Name(s):
Publication: Amsterdam : Springer
Original Publication: Leiden, The Netherlands : ESCOM, [c1987-
MeSH Terms:
Programming Languages*, Organic Chemicals/*chemistry, Computer Graphics ; Databases, Protein
References:
Chem Rev. 2000 Dec 13;100(12):4589-614. (PMID: 11749359)
J Biol Chem. 2004 Mar 26;279(13):13119-28. (PMID: 14715651)
J Chem Inf Comput Sci. 2004 Sep-Oct;44(5):1639-46. (PMID: 15446821)
Substance Nomenclature:
0 (Organic Chemicals)
Entry Date(s):
Date Created: 20080711 Date Completed: 20090102 Latest Revision: 20230429
Update Code:
20250114
DOI:
10.1007/s10822-008-9226-3
PMID:
18615268
Database:
MEDLINE

Further Information

Here, we present a free web-accessible application, developed in the JAVA programming language for the calculation of vicinal coupling constant (3J(H,H)) of organic molecules with the H-Csp3-Csp3-H fragment. This JAVA applet is oriented to assist chemists in structural and conformational analyses, allowing the user to calculate the averaged 3J(H,H) values among conformers, according to its Boltzmann populations. Thus, the CAL3JHH program uses the Haasnoot-Leeuw-Altona equation, and, by reading the molecule geometry from a protein data bank (PDB) file format or from multiple pdb files, automatically detects all the coupled hydrogens, evaluating the data needed for this equation. Moreover, a "Graphical viewer" menu allows the display of the results on the 3D molecule structure, as well as the plotting of the Newman projection for the couplings.