Application of multiresolution analyses to electron density maps of small molecules: Critical point representations for molecular superposition

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Abstract

Three different methods are applied to generate low resolution molecular electron density (ED) distribution functions: a crystallography-based formalism, an analytical approach which allows the calculation of a promolecular ED distribution in terms of a weighted summation over atomic ED distributions, and a wavelet-based multiresolution analysis approach. Critical point graph representations of the molecular ED distributions are then generated by locating points where the gradient of the density is equal to zero, and further considered for pairwise molecular superpositions of thrombin inhibitors using a Monte Carlo/Simulated Annealing technique.
Original languageEnglish
Pages (from-to)47-83
Number of pages37
JournalJournal of Mathematical Chemistry
Volume29
Issue number1
DOIs
Publication statusPublished - 1 Jan 2001

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