Quantum mechanical and nmr studies of ring puckering and cis/trans-rotameric interconversion in prolines and hydroxyprolines

Journal of Physical Chemistry A

Volumn 113, Issue 40, 2009, Pages 10858-10865

  Aliev, Abil E ^a   Bhandal, Simrath ^a   Courtier Murias, Denis ^a  

^a UNIVERSITY COLLEGE LONDON   (United Kingdom)

Author keywords

[No Author keywords available]

Indexed keywords

ACETATE SALTS; AMIDE BOND; AQUEOUS SOLUTIONS; CONFORMATIONAL EQUILIBRIUM; DIFFERENT SOLVENTS; ENERGETIC CHARACTERISTICS; HF AND DFT; INTERCONVERSIONS; L-PROLINE; MP2 CALCULATIONS; NMR STUDIES; PYRROLIDINE RINGS; QUANTUM MECHANICAL; RELATIVE ENERGIES; RING-PUCKERING; SOLUTION NMR; SOLVATION MODELS; TEMPERATURE DEPENDENT; TETRAHEDRAL GEOMETRY; TRANSITION STATE; VARIABLE-TEMPERATURE NMR;

AMIDES; AMINES; CONFORMATIONS; DIMETHYL SULFOXIDE; FORECASTING; GEOMETRY; HYDROFLUORIC ACID; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PEPTIDES; PROBABILITY DENSITY FUNCTION; SOLVATION;

NUCLEAR MAGNETIC RESONANCE;

CYCLOPEPTIDE; DRUG DERIVATIVE; HYDROXYPROLINE; N ACETYLPROLINE; N-ACETYLPROLINE; OXACEPROL; PROLINE;

ARTICLE; CHEMICAL MODEL; CHEMICAL STRUCTURE; CHEMISTRY; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY; PHASE TRANSITION; PROTEIN CONFORMATION; QUANTUM THEORY; STEREOISOMERISM;

HYDROXYPROLINE; MAGNETIC RESONANCE SPECTROSCOPY; MODELS, CHEMICAL; MODELS, MOLECULAR; PEPTIDES, CYCLIC; PHASE TRANSITION; PROLINE; PROTEIN CONFORMATION; QUANTUM THEORY; STEREOISOMERISM;

EID: 70349684640     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp906006w     Document Type: Article

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