Assesing the reliability of density functional methods in the conformational study of polypeptides: The treatment of intraresidue nonbonding interactions

Journal of Computational Chemistry

Volumn 25, Issue 11, 2004, Pages 1333-1341

  Improta, Roberta ^a,b   Barone, Vincenzo ^a  

^a UNIVERSITY OF NAPLES FEDERICO II   (Italy)

^b CNR   (Italy)

Author keywords

Density functionals; Dipeptide analog; Helical conformers; Noncovalent interactions

Indexed keywords

ATOMS; COMPUTATIONAL METHODS; CONFORMATIONS; ELECTRONS; ELECTROSTATICS; HYDROGEN BONDS; MATHEMATICAL MODELS; MOLECULAR DYNAMICS; MOLECULAR STRUCTURE; PROBABILITY DENSITY FUNCTION;

ALANINE DIPEPTIDE; DIPEPTIDE ANALOG; HARTREE-FOCK COMPUTATIONS; HELICAL CONFORMERS; INTRARESIDUE NONBONDING INTERACTIONS; NONCOVALENT INTERACTIONS; REPULSIVE INTERACTIONS;

POLYPEPTIDES;

ALANINE; DIPEPTIDE; PEPTIDE;

ALGORITHM; ARTICLE; CHEMICAL STRUCTURE; CHEMISTRY; PROTEIN CONFORMATION; THERMODYNAMICS;

ALANINE; ALGORITHMS; DIPEPTIDES; MODELS, MOLECULAR; PEPTIDES; PROTEIN CONFORMATION; THERMODYNAMICS;

EID: 3142735758     PISSN: 01928651     EISSN: None     Source Type: Journal    
DOI: 10.1002/jcc.20062     Document Type: Article

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