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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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| Publicado en: | PeerJ |
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| Main Authors: | , , , , |
| Formato: | Artigo |
| Idioma: | Inglês |
| Publicado: |
PeerJ Inc.
2015
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| Assuntos: | |
| Acceso en liña: | https://ncbi.nlm.nih.gov/pmc/articles/PMC4662583/ https://ncbi.nlm.nih.gov/pubmed/26623185 https://ncbi.nlm.nih.govhttp://dx.doi.org/10.7717/peerj.1344 |
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