%0 Journal Article %1 Evans2007 %A Evans, David %A Bodkin, Michael %A Baker, Richard %A Sharman, Gary %C Eli Lilly and Company Ltd, Lilly Research Centre, Windlesham, Surrey, GU20 6PH, UK %D 2007 %J Magnetic Resonance in Chemistry %K 3d-structures janocchio java-applet jmol nmr-couplings noe oclcml %N 7 %P 595--600 %R 10.1002/mrc.2016 %T Janocchio - a Java applet for viewing 3D structures and calculating NMR couplings and NOEs %U http://dx.doi.org/10.1002/mrc.2016 %V 45 %X 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.

@article{Evans2007, 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.}}, added-at = {2019-03-11T21:00:05.000+0100}, address = {Eli Lilly and Company Ltd, Lilly Research Centre, Windlesham, Surrey, GU20 6PH, UK}, author = {Evans, David and Bodkin, Michael and Baker, Richard and Sharman, Gary}, biburl = {https://www.bibsonomy.org/bibtex/2ef350a5b5a6af6ad45d852c46c1867e0/fairybasslet}, citeulike-article-id = {1342115}, citeulike-linkout-0 = {http://dx.doi.org/10.1002/mrc.2016}, citeulike-linkout-1 = {http://view.ncbi.nlm.nih.gov/pubmed/17534870}, citeulike-linkout-2 = {http://www.hubmed.org/display.cgi?uids=17534870}, citeulike-linkout-3 = {http://www3.interscience.wiley.com/cgi-bin/abstract/114274127/ABSTRACT}, doi = {10.1002/mrc.2016}, interhash = {b82fb2b5495ea8317b81bf0a6601df3b}, intrahash = {ef350a5b5a6af6ad45d852c46c1867e0}, issn = {07491581}, journal = {Magnetic Resonance in Chemistry}, keywords = {3d-structures janocchio java-applet jmol nmr-couplings noe oclcml}, location = {Eli Lilly and Company Ltd, Lilly Research Centre, Windlesham, Surrey, GU20 6PH, UK}, month = jul, number = 7, pages = {595--600}, pmid = {17534870}, posted-at = {2011-12-23 04:26:11}, priority = {2}, timestamp = {2019-03-11T21:06:37.000+0100}, title = {{Janocchio - a Java applet for viewing 3D structures and calculating NMR couplings and NOEs}}, url = {http://dx.doi.org/10.1002/mrc.2016}, volume = 45, year = 2007 }