Multiresolution analysis of electron density maps

Research output: Contribution to journalArticle

Abstract

Multiresolution analysis of electron density maps helps in the identification of patterns useful in the comparison of different molecular structures. For large molecules, electron density maps are constructed at given resolutions using calculated structure factors. For smaller structures, accurate atomic resolution maps are obtained from quantum chemical calculations. The calculation of coarser resolution maps is then achieved using a wavelet-based approach or a smoothing method derived from the multiple minima problem solving. This stage is followed by a topological analysis approach in order to determine a critical point representation which is easily manipulated for structural interpretation and analysis.
Original languageEnglish
Pages (from-to)688
Number of pages1
JournalComputer physics communications
Volume121
Publication statusPublished - 1 Sep 1999

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