CAL3JHH: a Java program to calculate the vicinal coupling constants (3J H,H) of organic molecules.
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.
Aguirre-Valderrama
Alonso
A
Grupo de Modelización y Diseño Molecular, Departamento de Química Orgánica, c/ Severo Ochoa s/n, Universidad de Granada, 18071, Granada, Spain.
Dobado
José A
JA
D003196:Computer Graphics; D030562:Databases, Protein; D009930:Organic Chemicals / Q000737:chemistry*; D011381:Programming Languages
D009930:Organic Chemicals