Affiliations: Mathematical Chemistry Research Unit, Department of Chemistry and Department of Mathematics and Statistics, University of Saskatchewan, 110 Science Place, Saskatoon, SK, Canada, S7N 5C9. E-mail: [email protected]
Note: [1] Institute for Advanced Study, Collegium Budapest, Szentháromság u. 2, 1014 Budapest, Hungary
Note: [2] CODATA Secretariat, CODATA (ICSU/UNESCO), Committee for Data in Science and Technology, 51 Bd de Montmorency, 75016 Paris, France
Abstract: The Additive Fuzzy Density Fragmentation (AFDF) principle and the Adjustable Density Matrix Assembler (ADMA) methods are proposed for a combinatorial construction of electron density representations of a series of macromolecules, related to one another by combinatorial reassignments of constituent fragments. Some of the fundamental computational aspects of the ADMA-based Combinatorial Quantum Chemistry (ADMA-CQC) approach are discussed, with special emphasis on the constraints provided by the recently proven holographic properties of molecular electron densities.
Keywords: Combinatorial Quantum Chemistry (CQC), Holographic Electron Density Theorem, Additive Fuzzy Density Fragmentation Principle, Adjustable Density Matrix Assembler (ADMA), The ADMA-CQC Approach, Quantitative Shape – Activity Relations, (QShAR)
