[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.
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 :
46
Issue :
6
Pages :
711-734
Peer reviewed :
Peer Reviewed verified by ORBi
Funders :
F.R.S.-FNRS - Fonds de la Recherche Scientifique [BE] BELSPO - SPP Politique scientifique - Service Public Fédéral de Programmation Politique scientifique
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