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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Bibliography

Morokuma K. (1971) Molecular Orbital Studies of Hydrogen Bonds. III. C[Double Bond]O[middle dot][middle dot][middle dot]H[Single Bond]O Hydrogen Bond in H2CO[middle dot][middle dot][middle dot]H2O and H2CO[middle dot][middle dot][middle dot]2H2O. The Journal of Chemical Physics 55:1236.
Kitaura K., Morokuma K. (1976) A new energy decomposition scheme for molecular interactions within the Hartree-Fock approximation. International Journal of Quantum Chemistry 10:325.
Pullman A., Pullman B. Ann. Rev. Biophy. 1975, 7:505.
Bonaccorsi R., Ghio C., Tomasi J. (1984) On a semiclassical interpretation of inter- and intramolecular interactions. International Journal of Quantum Chemistry 26:637.
Dehareng D., Dive G., Lamotte‐Brasseur J., Ghuysen J.M. Theor, Chim. Acta 1989, 76:85.
Pople J.A., Beveridge D.L. Aooroximate Molecular Orbital Theory, McGraw Hill, New York; 1970.
Otto P. Chem Phys 1975, 8:192.
Allen L.C. Phys. Rev. 1960, 118:167.
Frisch M.J., Head‐Gordon M., Schlegel H.B., Raghavachari K., Binkley J.S., Gonzalez C., Defrees D.J., Fox D.J., Whiteside R.A., Seeger R.A., Melius C.F., Baker J., Kahn L.R., Stewart J.J.P., Fluder E.M., Topiol S., Pople J.A. Programs GAUSSIAN86–88, Gaussian Inc., Pitttsburgh, PA; .
Singh U.C., Weiner P.K., Caldweell J., Seibel G., Bash P.A., Kollman P.A., Program AMBER USCF, Department of Pharmaceutical Chemistry, copyrights by the Reagents of the University of California, San Fransico, CA 94143; 1986.
.
Bard Y. Nonlinear Parameter Estimation, Academic Press, New York; 1974.
Morokuma K., Kitaura K. Chemical Applications of Atomic and Molecular Electrostatic Potentials , P. Politzer, D. G. Truhlar, Plenum Press, New York; 1981, 215.
Sokalski W.A., Chojnacki H. (1978) Approximate exchange perturbation study of intermolecular interactions in molecular complexes. International Journal of Quantum Chemistry 13:679.
Lammotte‐ Brasseur J., Dive G., Dehareng D., Ghuysen J.M. (1990) Electrostatic potential maps at the quantum chemistry level of the active sites of the serine peptidases, α-chymotrypsin and subtilisin. Journal of Theoretical Biology 145:183.
Dive G., Dehareng D., Ghuysen J.M., Theror. Chim. Acta (in press).; .
Dehareng D., Dive G., Ghuysen J.M. Theor. Chim. Acta 1992, 81:281.
Blake J.F., Jorgensen W.L. J. Am. Chem. Soc. 1990, 112:7269.
Wipff G., Dearing A., Weiner P.K., Blaney J.M., Kollman P.A. J. Am. Chem. Soc. 1983, 105:997.
Dive G., Dehareng D..