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The CORAL software ( http:/www.insilico.eu/CORAL ) has been examined as a tool of modeling of the angiotensin-converting enzyme-inhibitor activity of 54 tri-peptides. Three versions of the models were examined: (i) models based on the graph of atomic orbitals (GAO); (ii) models based on the simplified molecular input-line entry systems (SMILES); and (iii) hybrid models based on both GAO and SMILES...
This paper presents the results of an ab initio cluster quantum chemical study at the HF/6-31G level for the triaminotoluene (TAT) molecule interaction with a model clay surface, in particular, a kaolinite-type clay mineral. The latter is characterized by a layer structure that contains three different structure units corresponding to alumina, silica, and an intersection of alumina-silica. According...
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