Quantum-mechanics-derived 13Cα chemical shift server ( CheShift) for protein structure validation

Proceedings of the National Academy of Sciences of the United States of America

Volumn 106, Issue 40, 2009, Pages 16972-16977

  Vila, Jorge A ^a,b   Arnautova, Yelena A ^a,c   Martin, Osvaldo A ^b   Scheraga, Harold A ^a  

^a Department of Obstetrics Gynecology   (United States)

^b UNIVERSIDAD NACIONAL DE SAN LUIS   (Argentina)

^c Molsoft LLC   (United States)

Author keywords

Calculations; Chemical shifts prediction; DFT; Validation server

Indexed keywords

ALPHA CARBON 13; CARBON 13; PROTEIN; UNCLASSIFIED DRUG; CARBON;

ARTICLE; ATOM; COMPARATIVE STUDY; CONFORMATION; CORRELATION COEFFICIENT; DIAGNOSTIC ACCURACY; DIAGNOSTIC VALUE; MODEL; PREDICTION; PRIORITY JOURNAL; PROTEIN STRUCTURE; PROTON NUCLEAR MAGNETIC RESONANCE; QUANTUM MECHANICS; SENSITIVITY ANALYSIS; VALIDATION STUDY; X RAY; CHEMICAL MODEL; CHEMISTRY; COMPUTER PROGRAM; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PROTEIN CONFORMATION; PROTEIN SECONDARY STRUCTURE; QUANTUM THEORY; REPRODUCIBILITY; X RAY CRYSTALLOGRAPHY;

CARBON ISOTOPES; CRYSTALLOGRAPHY, X-RAY; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; PROTEIN CONFORMATION; PROTEIN STRUCTURE, SECONDARY; PROTEINS; QUANTUM THEORY; REPRODUCIBILITY OF RESULTS; SOFTWARE;

EID: 70350126577     PISSN: 00278424     EISSN: 10916490     Source Type: Journal    
DOI: 10.1073/pnas.0908833106     Document Type: Article

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