Janocchio——一款用于查看三维结构以及计算核磁共振耦合和核Overhauser效应的Java小程序。
Janocchio--a Java applet for viewing 3D structures and calculating NMR couplings and NOEs.
作者信息
Evans David A, Bodkin Michael J, Baker S Richard, Sharman Gary J
机构信息
Eli Lilly and Company Ltd, Lilly Research Centre, Windlesham, Surrey, GU20 6PH, UK.
出版信息
Magn Reson Chem. 2007 Jul;45(7):595-600. doi: 10.1002/mrc.2016.
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.
我们展示了一个基于开源Jmol程序的Java小程序，它能够根据三维结构计算耦合常数和核Overhauser效应（NOE）。该程序具备Jmol的所有查看功能，但增加了计算H-H和H-C 3键耦合常数的能力。对于H-H耦合，使用阿尔托纳方程来进行计算。该程序还使用全弛豫矩阵方法计算NOE。所有这些计算都由一个简单的点击界面驱动。该程序可以计算多结构文件的值，并能为构象拟合程序NAMFIS生成输入文件。
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