Janocchio--a Java applet for viewing 3D structures and calculating NMR couplings and NOEs.
We present a Java applet, based on the open source Jmol program, which allows the calculation of coupling constants and NOEs from a three-dimensional structure. The program has all the viewing features of Jmol, but adds the capability to calculate both H-H and H-C 3-bond couplings constants. In the case of H--H couplings, the Altona equation is used to perform this. The program also calculates NOEs using the full relaxation matrix approach. All these calculations are driven from a simple point and click interface. The program can calculate values for multi-structure files, and can produce input files for the conformational fitting program NAMFIS.
Evans
David A
DA
Eli Lilly and Company Ltd, Lilly Research Centre, Windlesham, Surrey, GU20 6PH, UK.
Bodkin
Michael J
MJ
Baker
S Richard
SR
Sharman
Gary J
GJ
D001330:Electronic Data Processing; D009682:Magnetic Resonance Spectroscopy / Q000379:methods*; D015394:Molecular Structure; D012984:Software; D014584:User-Computer Interface