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2 results on '"Botti, Simone"'

1. The complex of a bivalent derivative of galanthamine with torpedo acetylcholinesterase displays drastic deformation of the active-site gorge: Implications for structure-based drug design

Author

Greenblatt, Harry M., Guillou, Catherine, Guenard, Daniel, Argaman, Anat, Botti, Simone, Badet, Bernard, Thal, Claude, Silman, Israel, and Sussman, Joel L.

Subjects
Acetylcholinesterase -- Research, X-ray crystallography -- Observations, Galanthamine -- Structure, Galanthamine -- Research, Chemistry
Abstract

Bifunctional derivatives of the alkaloid galanthamine, designed to interact with both the active site of the enzyme acetylcholinesterase and its peripheral cation binding site, are assayed with Torpedo californica AChE. The three-dimensional structures of their complexes with the enzyme are solved by x-ray crystallography.

Published
2004

2. Quantum/classical mechanical comparison of cation-pi interactions between tetramethylammonium and benzene

Author

Felder, Clifford, Hua-Liang Jiang, Wei-Liang Zhu, Kai-Xian Chen, Silman, Israel, Botti, Simone A., and Sussman, Joel L.

Subjects
Benzene -- Chemical properties, Methylene blue -- Chemical properties, Density functionals -- Research, Chemicals, plastics and rubber industries
Abstract

The density functional theory (DFT) and MP2 methods are employed at the 6-31G and 6-311G basis set levels to investigate the interaction between tetramethylammonium and benzene, and to deduce binding geometries and ESP CHELPG atomic charges in order to modify the atomic charge parameters of existing molecular mechanics force fields. The suitable modification of the atomic charges based on calculated CHELPG charges, enable it to represent cation-pi interactions without reprogramming.

Published
2001

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