By adding the option of the so-called “Walker Pseudo-Density Scheme”, a non-additive but interaction-enhancing electron density fragmentation scheme to the standard ADMA linear-scaling macromolecular quantum chemistry approach (where ADMA Adjustable Density Matrix Assembler, an exactly additive scheme), generating ab initio quality electron densities and other calculated molecular properties for large molecules, it is possible to obtain an enhanced diagnostic tool for the detection and comparison of shape changing effects of intramolecular, as well as intermolecular interactions. The required algorithmic modification of the original ADMA method is only minor, using only quantities which are already generated for the original ADMA method itself. In this study some of the required conditions are investigated and actual approaches are presented.
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MezeyP.G., Molecular Modeling and the Violation of Linear Scaling Principles, in: AIP (American Institute of Physics) Conference Proceedings, Vol. 1504, Computation in Modern Science and Engineering: Proceedings of the International Conference on Computational Methods in Science and Engineering 2009 (ICCMSE 2009) Volume 1504, 2012, pp. 43–49.
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MezeyP.G., Fuzzy electron density fragments in macromolecular quantum chemistry, combinatorial quantum chemistry, functional group analysis, and shape-activity relations, Accounts of Chem Research47 (2014), 2821–2827, invited
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