Chemical Shifts in Nucleic Acids Studied by Density Functional Theory Calculations and Comparison with Experiment

Chemistry - A European Journal

Volumn 18, Issue 39, 2012, Pages 12372-12387

  Fonville, Judith M ^a,f   Swart, Marcel ^b,e   Vokáčová, Zuzana ^c   Sychrovský, Vladimír ^c   Šponer, Judit E ^d   Šponer, Jiří ^d   Hilbers, Cornelis W ^f   Bickelhaupt, F Matthias ^e   Wijmenga, Sybren S ^f  

^a UNIVERSITY OF CAMBRIDGE   (United Kingdom)

^b INSTITUCIÓ CATALANA DE RECERCA I ESTUDIS AVANÇATS ICREA   (Spain)

^c INSTITUTE OF ORGANIC CHEMISTRY AND BIOCHEMISTRY   (Czech Republic)

^d INSTITUTE OF BIOPHYSICS   (Czech Republic)

^e VU UNIVERSITY AMSTERDAM   (Netherlands)

^f RADBOUD UNIVERSITY NIJMEGEN   (Netherlands)

Author keywords

density functional calculations; NMR spectroscopy; nucleic acids; structure elucidation

Indexed keywords

COMPARISON WITH EXPERIMENTS; CONSTRAINED GEOMETRY; DENSITY FUNCTIONAL THEORY CALCULATIONS; DFT CALCULATION; GLYCOSIDIC TORSION ANGLES; LINEAR DEPENDENCE; MOLECULAR CONFORMATION; NMR CHEMICAL SHIFTS; POLARIZATION EFFECT; QUANTITATIVE DETERMINATIONS; SENSITIVE PROBE; SINGLE-POINT CALCULATIONS; STRUCTURAL INFORMATION; STRUCTURE ELUCIDATION;

BIOMOLECULES; CHEMICAL SHIFT; CONFORMATIONS; HYDROGEN BONDS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; NUCLEIC ACIDS; QUANTUM CHEMISTRY; RNA; SUGARS;

DENSITY FUNCTIONAL THEORY;

DNA; NUCLEOSIDE;

ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; CONFORMATION; HYDROGEN BOND; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; QUANTUM THEORY;

DNA; HYDROGEN BONDING; MAGNETIC RESONANCE SPECTROSCOPY; MOLECULAR CONFORMATION; MOLECULAR STRUCTURE; NUCLEOSIDES; QUANTUM THEORY;

EID: 84866434876     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.201103593     Document Type: Article

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