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ProCS15: a DFT-based chemical shift predictor for backbone and Cβ atoms in proteins

We present ProCS15: a program that computes the isotropic chemical shielding values of backbone and Cβ atoms given a protein structure in less than a second. ProCS15 is based on around 2.35 million OPBE/6-31G(d,p)//PM6 calculations on tripeptides and small structural models of hydrogen-bonding. The...

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Detalles Bibliográficos
Autores principales:	Larsen, Anders S., Bratholm, Lars A., Christensen, Anders S., Channir, Maher, Jensen, Jan H.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	PeerJ Inc. 2015
Materias:	Biophysics
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC4662583/ https://www.ncbi.nlm.nih.gov/pubmed/26623185 http://dx.doi.org/10.7717/peerj.1344

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