From Chemical Topology to Three-Dimensional Geometry by Alexandru T. Balaban

By Alexandru T. Balaban

Researchers who're lively and sometimes pioneers within the box clarify how one can supply mathematically non-sophisticated molecular descriptions encompassing three-d facets of molecules, which enable a simple intuitive seize in their importance, the potential of computing them for any conceivable constitution, and their use in molecular modeling for drug layout. one of the themes are descriptors of molecular form in 3 dimensions, spotting membrane protein constitution from an amino acid series, contemporary paintings on toriodal and different unique Fullerene buildings, and the appliance of topology and graph concept in knowing inorganic molecules. For graduate and study chemists and mathematicians.

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The ADMA macromolecular density matrices can be computed without determining a macromolecular wave function, a feature advantageous in the macromolecular application of a variety of quantum-chemical 34 Chapter 2 techniques which, until recently, were applicable only for small molecules The ALDA and ADMA approaches also serve as the basis of new techniques for the computation of a variety of macromolecular properties, such as energy and the forces acting on various nuclei According to the Mulliken–Mezey AFDF method, the set of nuclei of the molecule are divided into m mutually exclusive families These nuclear families serve as reference for m fuzzy, additive density fragments, F1, F2, .

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E. Patterson, and J. D. Bunce, J. Am. Chem. Soc. 110, 5959 (1988). 107. P. Willett, Three-Dimensional Chemical Structure Handling, Research Studies Press–Wiley, New York (1991). 108. W. T. Wipke and T. M. Dyott, 7. Am. Chem. Soc. 96, 4825, 4834 (1974). 109. M. G. Bates, Y. C. Martin, and P. Willett, Top. Stereochem. 21, 467 (1994). 110. P. Willett, Similarity and Clustering in Chemical Information Systems, Research Studies Press–Wiley, New York (1987). 111. J. E. Ash, W. A. Warr, and P. , Chemical Structure Systems, Ellis Horwood Chichester (1991).

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