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- Title
MSpin-JCoupling. A modular program for prediction of scalar couplings and fast implementation of Karplus relationships.
- Authors
Navarro-Vázquez, Armando; Santamaría-Fernández, Raquel; Sardina, F. Javier
- Abstract
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.
- Subjects
COUPLING reactions (Chemistry); MAGNETIC coupling; C++; SMALL molecules; COMPUTER software
- Publication
Magnetic Resonance in Chemistry, 2018, Vol 56, Issue 6, p505
- ISSN
0749-1581
- Publication type
Article
- DOI
10.1002/mrc.4667