Janocchio - a Java applet for viewing 3D structures and calculating NMR couplings and NOEs
Janocchio - a Java applet for viewing 3D structures and calculating NMR couplings and NOEs
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DOI：
10.1002/mrc.2016
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发表时间：
2007-07-01
影响因子：
2
通讯作者：
Sharman, Gary J.
中科院分区：
文献类型：
--
作者：
Evans, David A.;Bodkin, Michael J.;Sharman, Gary J.
我们提出了一个Java小程序，基于开源的Jmol程序，它允许从三维结构的耦合常数和NOE的计算。该程序具有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。在H-H耦合的情况下，Altona方程用于执行此。该程序还使用全松弛矩阵方法计算NOES。所有这些计算都是从一个简单的点击界面驱动的。该程序可以计算多结构文件的值，并可以为构象拟合程序NAMFIS生成输入文件。版权所有（c）2007约翰威利父子有限公司。
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 (c) 2007 John Wiley & Sons, Ltd.