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dc.contributor.authorNavarro-Vázquez, Armando
dc.contributor.authorSantamaría Fernández, Raquel
dc.contributor.authorSardina, F. Javier
dc.date.accessioned2018-07-06T14:04:45Z
dc.date.available2018-10-15T01:00:10Z
dc.date.issued2018-05-17
dc.identifier.citationNavarro-Vázquez, A., Santamaría-Fernández, R., & Sardina, F. (2018). MSpin-JCoupling. A modular program for prediction of scalar couplings and fast implementation of Karplus relationships. Magnetic Resonance In Chemistry, 56(6), 505-512. doi: 10.1002/mrc.4667
dc.identifier.urihttp://hdl.handle.net/10347/16982
dc.descriptionThis is the peer reviewed version of the following article:Navarro-Vázquez, A., Santamaría-Fernández, R., & Sardina, F. (2018). MSpin-JCoupling. A modular program for prediction of scalar couplings and fast implementation of Karplus relationships. Magnetic Resonance In Chemistry, 56(6), 505-512, which has been published in final form at https://doi.org/10.1002/mrc.4667. This article may be used for non-commercial purposes in accordance with Wiley Terms and Conditions for Use of Self-Archived Versions
dc.description.abstractMSpin‐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
dc.description.sponsorshipMinisterio de Ciencia e Innovación. Grant Number: PET2008‐074 Consellería de Cultura, Educación e Ordenación Universitaria, Xunta de Galicia. Grant Number: Consellería de Educación 2009/071 Spanish Ministerio de Ciencia e Innovación. Grant Number: PET2008‐074 Xunta de Galicia for a Parga Pondal. Grant Number: Consellería de Educación 2009/071
dc.language.isoeng
dc.publisherWiley
dc.rights© 2018 WILEY‐VCH Verlag GmbH & Co. KGaA, Weinheim. This article may be used for non-commercial purposes in accordance with Wiley-VCH Terms and Conditions for Self-Archiving
dc.subjectKarplus equation
dc.subjectOpen source
dc.subjectScalar couplings
dc.subjectSoftware
dc.titleMSpin‐JCoupling. A modular program for prediction of scalar couplings and fast implementation of Karplus relationships
dc.typeinfo:eu-repo/semantics/article
dc.identifier.DOI10.1002/mrc.4667
dc.relation.publisherversionhttps://doi.org/10.1002/mrc.4667
dc.type.versioninfo:eu-repo/semantics/acceptedVersion
dc.identifier.e-issn1097-458X
dc.rights.accessrightsinfo:eu-repo/semantics/openAccess
dc.contributor.affiliationUniversidade de Santiago de Compostela. Centro de Investigación en Química Biolóxica e Materiais Moleculares
dc.contributor.affiliationUniversidade de Santiago de Compostela. Departamento de Química Orgánica
dc.description.peerreviewedSI


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