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

Research output: Contribution in Book/Catalog/Report/Conference proceedingCatalog chapter contribution

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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critical point
simulated annealing
smoothing
molecules
diffraction
x rays
simulation

Cite this

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)
Leherte, Laurence ; Meurice, Nathalie ; Vercauteren, Daniel. / Application of multiresolution analyses to electron density maps : A critical point analysis approach for the comparison of molecules. Mathematics and Computers in Modern Science - Acoustics and Music, Biology and Chemistry, Business and Economics. editor / N Mastorakis. 2000. pp. 158-164
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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.

Application of multiresolution analyses to electron density maps : A critical point analysis approach for the comparison of molecules. / Leherte, Laurence; Meurice, Nathalie; Vercauteren, Daniel.

Mathematics and Computers in Modern Science - Acoustics and Music, Biology and Chemistry, Business and Economics. ed. / N Mastorakis. 2000. p. 158-164.

Research output: Contribution in Book/Catalog/Report/Conference proceedingCatalog chapter contribution

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BT - Mathematics and Computers in Modern Science - Acoustics and Music, Biology and Chemistry, Business and Economics

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