Analytical calculation of the electrostatic interaction energy within the CNDO framework

Analytical electrostatic energy; CNDO framework; CNDO method; Intermolecular interaction; Electrostatic interaction; Interaction energy; Hydrogen bond; Molecular complex; Inorganic compound; Triatomic molecule; Carboxamide; Nitrogen heterocycle; Five membered ring; Imidazole; Methanol; Guanine; Cytosine; AM1 method; Méthode CNDO; Interaction intermoléculaire; Interaction électrostatique; Liaison hydrogène; Complexe moléculaire; Composé minéral; Molécule triatomique; Hétérocycle azote; Cycle 5 chaînons; Méthanol; Méthode AM1; Formique acide amide; Método CNDO; Interacción intermolecular; Interacción electrostática; Enlace hidrógeno; Complejo molecular; Molécula triatómica; Carboxamida; Heterociclo nitrógeno; Ciclo 5 eslabones; Citosina; Método AM1

Abstract :

[en] This work analyses the adequacy of an analytical electrostatic energy formulation within the CNDO framework to predict the stable conformations of large molecular complexes. Comparisons are made with ab initio results for small systems such as water-formamide, methanol-water-imidazole, or guanine-cytosine and with AM1 results for two large systems: a molecular tweezer + the 9-methyladenine complex and a model active site of the alpha-chymotrypsin and its ligand complex. This approach is efficient in providing reliable conformers for large molecular systems in a very fast way.

Disciplines :

Biochemistry, biophysics & molecular biology
Microbiology

Author, co-author :

Dehareng, Dominique ; Université de Liège - ULiège

Dive, Georges ; Université de Liège - ULiège

Ghuysen, Jean-Marie ; Université de Liège - ULiège

Language :

English

Title :

Analytical calculation of the electrostatic interaction energy within the CNDO framework

Publication date :

1993

Journal title :

International Journal of Quantum Chemistry

ISSN :

0020-7608

eISSN :

1097-461X

Publisher :

John Wiley & Sons, Inc, Hoboken, United States - New Jersey

Volume :

Issue :

Pages :

711-734

Peer reviewed :

Peer Reviewed verified by ORBi

Funders :

F.R.S.-FNRS - Fonds de la Recherche Scientifique
BELSPO - SPP Politique scientifique - Service Public Fédéral de Programmation Politique scientifique

Available on ORBi :

since 09 January 2009

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