Protein Structure Validation and Refinement Using Amide Proton Chemical Shifts Derived from Quantum Mechanics

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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Bibliographic Details
Main Authors: Christensen, Anders S., Linnet, Troels E., Borg, Mikael, Boomsma, Wouter, Lindorff-Larsen, Kresten, Hamelryck, Thomas, Jensen, Jan H.
Format: Online
Language:English
Published: Public Library of Science 2013
Online Access:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3877219/

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https://www.ncbi.nlm.nih.gov/pmc/articles/PMC3877219/

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