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

Internet

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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