Janocchio—a Java applet for viewing 3D structures and calculating NMR couplings and NOEs

Abstract

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. Copyright © 2007 John Wiley & Sons, Ltd.