MSpin‐JCoupling. A modular program for prediction of scalar couplings and fast implementation of Karplus relationships

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dc.contributor.affiliationUniversidade de Santiago de Compostela. Centro de Investigación en Química Biolóxica e Materiais Molecularesgl
dc.contributor.affiliationUniversidade de Santiago de Compostela. Departamento de Química Orgánicagl
dc.contributor.authorNavarro-Vázquez, Armando
dc.contributor.authorSantamaría Fernández, Raquel
dc.contributor.authorSardina López, Francisco Javier
dc.date.accessioned2018-07-06T14:04:45Z
dc.date.available2018-10-15T01:00:10Z
dc.date.issued2018-05-17
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 Versionsgl
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 pluginsgl
dc.description.peerreviewedSIgl
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 2009/071gl
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.4667gl
dc.identifier.doi10.1002/mrc.4667
dc.identifier.essn1097-458X
dc.identifier.urihttp://hdl.handle.net/10347/16982
dc.language.isoenggl
dc.publisherWileygl
dc.relation.publisherversionhttps://doi.org/10.1002/mrc.4667gl
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-Archivinggl
dc.rights.accessRightsopen accessgl
dc.subjectKarplus equationgl
dc.subjectOpen sourcegl
dc.subjectScalar couplingsgl
dc.subjectSoftwaregl
dc.titleMSpin‐JCoupling. A modular program for prediction of scalar couplings and fast implementation of Karplus relationshipsgl
dc.typejournal articlegl
dc.type.hasVersionAMgl
dspace.entity.typePublication
relation.isAuthorOfPublicationd2ead1ad-132f-4d2d-9aff-5d8afd8237c9
relation.isAuthorOfPublication.latestForDiscoveryd2ead1ad-132f-4d2d-9aff-5d8afd8237c9

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