Conformational properties of a model alanyl dipeptide and of alanine-derived oligopeptides: Effects of solvation in water and in organic solvents - A combined SIBFA/continuum reaction field, ab initio self-consistent field, and density functional theory investigation

Biopolymers

Volumn 45, Issue 6, 1998, Pages 405-425

  Gresh, Nohad ^a   Tiraboschi, Gilles ^a   Salahub, Dennis R ^b,c  

^a Laboratoire de Pharmacochimie   (France)

^b Centre de Recherche en Calcul Applique   (Canada)

^c UNIVERSITÉ DE MONTRÉAL   (Canada)

Author keywords

Alanyl dipeptide; Conformation; Density functional theory; Oligopeptides; SCF MP2; SIBFA; Solvation

Indexed keywords

CARBON TETRACHLORIDE; CHLORINE COMPOUNDS; CONFORMATIONS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; OLIGOMERS; ORGANIC SOLVENTS; PROBABILITY DENSITY FUNCTION; SULFUR COMPOUNDS; WATER;

ALANYL; CHLOROFORM; CONTINUUM REACTIONS; DIMETHYL SULFOXIDE; SOLVATION;

POLYPEPTIDES;

ALANINE DERIVATIVE; DIPEPTIDE; GLYCINE; OLIGOPEPTIDE; ORGANIC SOLVENT; TETRAPEPTIDE; WATER;

ARTICLE; CHEMICAL REACTION; DENSITY; ENERGY; HYDROGEN BOND; MOLECULAR INTERACTION; MOLECULAR MODEL; PEPTIDE MAPPING; PROTEIN CONFORMATION; SOLVATION; THEORY;

EID: 0032079349     PISSN: 00063525     EISSN: None     Source Type: Journal    
DOI: 10.1002/(SICI)1097-0282(199805)45:6<405::AID-BIP1>3.0.CO;2-T     Document Type: Article

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