scholarly journals Supplementary material to "Anomalous Amide Proton Chemical Shifts as Signatures of Hydrogen Bonding to Aromatic Sidechains"

2021 ◽  
Author(s):  
Kumaran Baskaran ◽  
Colin W. Wilburn ◽  
Jonathan R. Wedell ◽  
Leonardus M. I. Koharudin ◽  
Eldon L. Ulrich ◽  
...  
Keyword(s):  
Hydrogen Bonding ◽  
Chemical Shifts ◽  
Amide Proton ◽  
Supplementary Material ◽  
Proton Chemical Shifts

Definitive Benchmark Study of Ring Current Effects on Amide Proton Chemical Shifts

2011 ◽  
Vol 7 (7) ◽  
pp. 2078-2084 ◽  
Author(s):  
Anders S. Christensen ◽  
Stephan P. A. Sauer ◽  
Jan H. Jensen
Keyword(s):  
Ring Current ◽  
Chemical Shifts ◽  
Amide Proton ◽  
Benchmark Study ◽  
Proton Chemical Shifts

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

PLoS ONE ◽  
2013 ◽  
Vol 8 (12) ◽  
pp. e84123 ◽  
Author(s):  
Anders S. Christensen ◽  
Troels E. Linnet ◽  
Mikael Borg ◽  
Wouter Boomsma ◽  
Kresten Lindorff-Larsen ◽  
...  
Keyword(s):  
Quantum Mechanics ◽  
Protein Structure ◽  
Chemical Shifts ◽  
Amide Proton ◽  
Structure Validation ◽  
Protein Structure Validation ◽  
Proton Chemical Shifts

Accurate ab initio calculations of O–H⋯O and O–H⋯−O proton chemical shifts: towards elucidation of the nature of the hydrogen bond and prediction of hydrogen bond distances

2015 ◽  
Vol 13 (33) ◽  
pp. 8852-8868 ◽  
Author(s):  
Michael G. Siskos ◽  
Andreas G. Tzakos ◽  
Ioannis P. Gerothanassis
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Ab Initio Calculations ◽  
Ab Initio ◽  
Chemical Shifts ◽  
Bond Lengths ◽  
Sensitive Measure ◽  
Proton Chemical Shifts

Ab initio calculations of O–H⋯O and O–H⋯−O 1H chemical shifts provide accurate electronic description of hydrogen bonding and sensitive measure of hydrogen bond lengths.

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