Application of multiresolution analyses to electron density maps: A critical point analysis approach for the comparison of molecules

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Abstract

A procedure is proposed for the comparison of molecules. It is based on graph representations of electron density maps smoothed using three different methods: simulation of an X-ray diffraction experiment, wavelet-based multiresolution analysis, and analytical smoothing. Graph representations are obtained using a critical point analysis method. Multiple comparisons between the critical point graphs are then carried out using a simulated annealing technique. Results are compared with literature data.
Original languageEnglish
Title of host publicationMathematics and Computers in Modern Science - Acoustics and Music, Biology and Chemistry, Business and Economics
EditorsN Mastorakis
Pages158-164
Number of pages7
Publication statusPublished - 1 Jan 2000

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    Leherte, L., Meurice, N., & Vercauteren, D. (2000). Application of multiresolution analyses to electron density maps: A critical point analysis approach for the comparison of molecules. In N. Mastorakis (Ed.), Mathematics and Computers in Modern Science - Acoustics and Music, Biology and Chemistry, Business and Economics (pp. 158-164)