Molecular electron density Lego approach

Walker, P. D., and P. G. Mezey. 1993. Molecular Electron Density Lego Approach to Molecule Building, J. Am. Chem. Soc. 115,12423-12430. 

Some recent developments concerning macromolecular quantum chemistry, especially the first linear-scaling method applied successfully for the ab initio quality quantum-chemistry computation of the electron density of proteins, have underlined the importance and the applicability of quantum chemistry-based approaches to molecular similarity. These methods, the linear-scaling numerical Molecular Electron Density Lego Approach (MEDLA) method [6 9] and the more advanced and more generally applicable linear-scaling macromolecular density matrix method called Adjustable Density Matrix Assembler or ADMA method [10,11], have been employed for the calculation of ab initio quality protein electron densities and other... 

Walker PD, Mezey PG. Molecular electron density Lego approach to molecule building. 

The computation of fuzzy electron density fragments and the construction of ab initio quality macromolecular electron densities is a novel approach to the quantum-chemical study and detailed modeling of large molecules. The additive ffizzy density fragmentation (AFDF) scheme of Mezey, described in a general form elsewhere, -is employed in the molecular electron density lego assembler (MEDLA) technique of Walker... 

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