Janocchio—a Java applet for viewing 3D structures and calculating NMR couplings and NOEs
✍ Scribed by David A. Evans; Michael J. Bodkin; S. Richard Baker; Gary J. Sharman
- Publisher
- John Wiley and Sons
- Year
- 2007
- Tongue
- English
- Weight
- 563 KB
- Volume
- 45
- Category
- Article
- ISSN
- 0749-1581
- DOI
- 10.1002/mrc.2016
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✦ Synopsis
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 HH 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.