Understanding sterol-membrane interactions part I: Hartree-Fock versus DFT calculations of 13C and 1H NMR isotropic chemical shifts of sterols in solution and analysis of hydrogen-bonding effects

Chemistry - A European Journal

Volumn 10, Issue 23, 2004, Pages 5996-6004

  Jolibois, Franck ^b   Soubias, Olivier ^a   Réat, Valérie ^a   Milon, Alain ^a  

^a INSTITUT DE PHARMACOLOGIE ET DE BIOLOGIE STRUCTURALE   (France)

^b CNRS   (France)

Author keywords

Ab initio calculations; Density functional calculations; Hydrogen bonds; NMR spectroscopy; Steroids

Indexed keywords

CHOLESTEROL; COMPUTATIONAL METHODS; NUCLEAR MAGNETIC RESONANCE; SHIELDING;

CHEMICAL SHIELDING; CHEMICAL SHIFTS; ERGOSTEROL; STEROLS;

HYDROGEN BONDS;

ACETONE; CHOLESTEROL; ERGOSTEROL; STEROL;

AB INITIO CALCULATION; ACCURACY; ARTICLE; CARBON NUCLEAR MAGNETIC RESONANCE; CELL MEMBRANE; DENSITY FUNCTIONAL THEORY; DYNAMICS; HARTREE FOCK CALCULATION; HYDROGEN BOND; LIPID BILAYER; MOLECULAR MODEL; PROTON NUCLEAR MAGNETIC RESONANCE; SOLID STATE; STRUCTURE ANALYSIS; VALIDATION PROCESS;

CARBON ISOTOPES; CELL MEMBRANE; CHOLESTEROL; ERGOSTEROL; HYDROGEN; HYDROGEN BONDING; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; SOLUTIONS; WATER;

EID: 9644299771     PISSN: 09476539     EISSN: None     Source Type: Journal    
DOI: 10.1002/chem.200400245     Document Type: Article

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