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MSpin‐JCoupling. A modular program for prediction of scalar couplings and fast implementation of Karplus relationships
Author(s) -
NavarroVázquez Armando,
SantamaríaFernández Raquel,
Sardina F. Javier
Publication year - 2018
Publication title -
magnetic resonance in chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.483
H-Index - 72
eISSN - 1097-458X
pISSN - 0749-1581
DOI - 10.1002/mrc.4667
Subject(s) - modular design , scalar (mathematics) , plug in , chemistry , graphical user interface , interface (matter) , variety (cybernetics) , programming language , computational science , theoretical computer science , computer science , molecule , artificial intelligence , gibbs isotherm , geometry , mathematics , organic chemistry
MSpin‐JCoupling is a modular program for the prediction of scalar couplings using a large variety of Karplus relationships. The program was specially designed for small molecule analysis and can be run in graphical or command‐line mode. The architecture of the program is highly modular, and new equations can be rapidly implemented, through a complete C++ programming interface, and deployed as run‐time loadable plugins.