Research Article

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

  1. David A. Evans,
  2. Michael J. Bodkin,
  3. S. Richard Baker,
  4. Gary J. Sharman*

Article first published online: 29 MAY 2007

DOI: 10.1002/mrc.2016

Issue

Magnetic Resonance in Chemistry

Magnetic Resonance in Chemistry

Volume 45, Issue 7, pages 595–600, July 2007

Additional Information

How to Cite

Evans, D. A., Bodkin, M. J., Baker, S. R. and Sharman, G. J. (2007), Janocchio—a Java applet for viewing 3D structures and calculating NMR couplings and NOEs. Magnetic Resonance in Chemistry, 45: 595–600. doi: 10.1002/mrc.2016

Author Information

  1. Eli Lilly and Company Ltd, Lilly Research Centre, Windlesham, Surrey, GU20 6PH, UK

*Eli Lilly and Company Ltd, Lilly Research Centre, Erl Wood Manor, Sunninghill Road, Windlesham, Surrey, GU20 6PH, UK.

Publication History

  1. Issue published online: 29 MAY 2007
  2. Article first published online: 29 MAY 2007
  3. Manuscript Accepted: 2 APR 2007
  4. Manuscript Revised: 26 MAR 2007
  5. Manuscript Received: 13 DEC 2006

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Keywords:

  • J-coupling;
  • NOE;
  • Java;
  • applet

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[BOND]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.

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