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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...

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Autors principals: Christensen, Anders S., Linnet, Troels E., Borg, Mikael, Boomsma, Wouter, Lindorff-Larsen, Kresten, Hamelryck, Thomas, Jensen, Jan H.
Format: Artigo
Idioma:Inglês
Publicat: Public Library of Science 2013
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC3877219/
https://ncbi.nlm.nih.gov/pubmed/24391900
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1371/journal.pone.0084123
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