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Analytical calculation of the electrostatic interaction energy within the CNDO framework
Author(s) -
Dehareng D.,
Dive G.,
Ghuysen J. M.
Publication year - 1993
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560460605
Subject(s) - chemistry , cndo/2 , formamide , imidazole , computational chemistry , molecular orbital , interaction energy , ligand (biochemistry) , molecule , stereochemistry , organic chemistry , biochemistry , receptor
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 abinitio results for small systems such as water‐formamide, methanol‐water‐imidazole, or guanine‐cytosine and with AM 1 results for two large systems: a molecular tweezer + the 9‐methyladenine complex and a model active site of the α‐chymotrypsin and its ligand complex. This approach is efficient in providing reliable confromers for large molecular systems in a very fast way. © 1993 John Wiley & Sons, Inc.