Molecular electron density loge assembler

Electron density decreases exponentially with distance that suggests that an Additive Fuzzy Density Fragmentation (AFDF) approach can be used for both a fuzzy decomposition and construction of molecular electron densities. The simplest AFDF technique is the Mulliken-Mezey density matrix fragmentation [12,13], that is the basis of both the Molecular Electron Density Loge Assembler (MEDLA) [14-17] and the Adjustable Density Matrix Assembler (ADMA) [18-21] macromolecular quantum chemistry methods. 

The MEDLA (Molecular Electron Density "Loge" Assembler, or... 

The MEDLA (molecular electron density loge assembler, or molecular electron density Lego assembler) method is a numerical technique, based on the AFDF principle, on a numerical electron density fragment databank, and on the direct assembly of numerical electron density fragments into a macromolecular electron density. 

ADMA = adjustable density matrix assembler AFDF = additive fiizzy density fragmentation GSTE = geometrical similarity as topological equivalence MEDLA = molecular electron density loge assembler MEP = molecular electrostatic potential RBSM = resolution-based similarity measures SGM = shape group methods VDWS = van der Waals surface ID, 2D, 3D = one, two, and three dimensions. 

Molecular electron density loge assembler Construction of ab initio quality numerical electron densities from precalculated, custom-made fragment densities from small molecules. 

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