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 Q...

Full description

Bibliographic Details
Main Authors: Anders S Christensen, Troels E Linnet, Mikael Borg, Wouter Boomsma, Kresten Lindorff-Larsen, Thomas Hamelryck, Jan H Jensen
Format: Article
Language:English
Published: Public Library of Science (PLoS) 2013-01-01
Series:PLoS ONE
Online Access:http://europepmc.org/articles/PMC3877219?pdf=render

Internet

http://europepmc.org/articles/PMC3877219?pdf=render

Similar Items