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Protein Structure Validation and Refinement Using Amide Proton Chemical Shifts Derived from Quantum Mechanics
We present the ProCS method for the rapid and accurate prediction of protein backbone amide proton chemical shifts - sensitive probes of the geometry of key hydrogen bonds that determine protein structure. ProCS is parameterized against quantum mechanical (QM) calculations and reproduces high level...
| Autores principales: | , , , , , , |
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| Formato: | Online Artículo Texto |
| Lenguaje: | English |
| Publicado: |
Public Library of Science
2013
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| Materias: | |
| Acceso en línea: | https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3877219/ https://www.ncbi.nlm.nih.gov/pubmed/24391900 http://dx.doi.org/10.1371/journal.pone.0084123 |