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- Beger, R
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| About Cherif Matta (Mount Saint Vincent University) |
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Chérif F. Matta is an Assistant Professor of Chemistry at Mount Saint Vincent University and an Adjunct Professor of Chemistry at Dalhousie University, both in Halifax, Canada. He obtained a B.Sc. in pharmaceutical sciences from Alexandria University, Egypt. In 2002 he earned his Ph.D. in theoretical chemistry from McMaster University, Hamilton, Canada. He was then a postdoctoral fellow at the University of Toronto, Canada, before being awarded an Izaak Walton Killam Fellowship at Dalhousie University. Professor Matta has held the J. C. Polanyi Prize in Chemistry, two BioVision Next Fellowships, and a Chemistry Teaching Award, and he has more than 40 papers and book chapter to his credit. He has recently edited a book (with Russell J. Boyd) entitled The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design (Wiley-VCH, Weinheim, 2007).
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Electron-Density Derived Descriptors in QSAR
Cherif Matta, Mount Saint Vincent University, Halifax, Canada
A description of the chemical behaviour at the deepest level must be rooted in the electron density, the flesh of which molecular bodies are made. Richard Bader developed a whole quantum mechanics of “proper open system” based on the topological and topographical properties of the electron density distributions in molecules. The quantum theory of atoms in molecules (QTAIM) developed by Bader(1-3) has the advantage of relying exclusively on observables and freedom of arbitrary models. Because of that, the theory can be equally applied to densities obtained from theoretical calculations or from experiment (high-resolution x-ray diffraction followed by multipolar refinement). The electron density plays the central role in defining a complete set of properties to atoms within molecules in a coherent manner that correspond (and sum to) the molecular set of physical properties. The electron density-derived properties are shown to exhibit a very high degree of transferability allowing one, for example, to reconstruct the properties of large biological molecules from fragments.(4,5) The area of drug design is a natural field of application for QTAIM. This talk will briefly review recent successes in the use of electron density-derived descriptors in QSAR and drug design. (3,6-10)
References
1. R. F. W. Bader, Atoms in Molecules: A Quantum Theory (Oxford University Press, Oxford, U.K., 1990).
2. P. L. A. Popelier, Atoms in Molecules: An Introduction (Prentice Hall, London, 2000).
3. C. F. Matta and R. J. Boyd, The Quantum Theory of Atoms in Molecules: From Solid State to DNA and Drug Design (Wiley-VCH, Weinheim, 2007).
4. C. F. Matta, J. Phys. Chem. A 105, 11088 (2001).
5. S. Scheins, M. Messerschmidt, and P. Luger, Acta Cryst. B 61, 443 (2005).
6. R. F. W. Bader, C. F. Matta, and F. J. Martín, Medicinal Quantum Chemistry F. Alber and P. Carloni (Wiley-VCH, Weinheim, 2003)
7. C. F. Matta and R. F. W. Bader, Proteins: Struct. Funct. Genet. 52, 360 (2003).
8. P. L. A. Popelier, J. Phys. Chem. A 103, 2883 (1999).
9. S. E. O'Brien and P. L. A. Popelier, Can. J. Chem. 77, 28 (1999).
10. S. E. O'Brien and P. L. A. Popelier, J. Chem. Inf. Comput. Sci. 41, 764 (2001).
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| Electron density of the morphine molecule (a) |
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(a) Electron density 0.001 a.u. envelope (outer blue envelope) enclosing the reactive surface (vanishing laplacian envelope) in golden yellow.
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| Electron density of the morphine molecule (b) |
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(b) A relief map of the electron density in the plane of the aromatic ring.
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