Predicting the conformations of carvedilol based on its pharmacophore fragments: A gas phase and solvation ab initio and density functional study

Journal of Molecular Structure: THEOCHEM

Volumn 666-667, Issue , 2003, Pages 537-545

  Almeida, David R P ^a   Gasparro, Donna M ^a   Pisterzi, Luca F ^a   Juhasz, Jason R ^a   Fülöp, Ferenc ^b   Csizmadia, Imre G ^a,c,d  

^a UNIVERSITY OF TORONTO   (Canada)

^b UNIVERSITY OF SZEGED   (Hungary)

^c Global Inst Compl Molec Mat Sci   (Canada)

^d UNIVERSITY OF SZEGED   (Hungary)

Author keywords

Anti fibrillar; Carvedilol; DFT Becke 3LYP hybrid functional; Molecular fragments; Restricted Hartree Fock

Indexed keywords

CARVEDILOL;

AB INITIO CALCULATION; CALCULATION; CONFERENCE PAPER; CONFORMATIONAL TRANSITION; DENSITY FUNCTIONAL THEORY; DRUG CONFORMATION; GAS PERMEABILITY; METHODOLOGY; PHARMACOPHORE; PREDICTION; PROTON TRANSPORT; SOLVATION; STRUCTURE ACTIVITY RELATION;

EID: 84962356055     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2003.08.078     Document Type: Conference Paper

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