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

L. Leherte; N. Meurice; D. P. Vercauteren

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

L. Leherte, N. Meurice, D. P. Vercauteren

Phoenix/Scottsdale, AZ

Research output: Chapter in Book/Report/Conference proceeding › Chapter

6 Scopus citations

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 language	English (US)
Title of host publication	Mathematics and Computers in Modern Science - Acoustics and Music, Biology and Chemistry, Business and Economics
Publisher	World Scientific and Engineering Academy and Society
Pages	158-164
Number of pages	7
ISBN (Print)	9608052238
State	Published - Dec 1 2000

Keywords

Critical Points
Electron Density
Molecular Similarity
Multiresolution Analysis
Wavelets

ASJC Scopus subject areas

Engineering(all)

Cite this

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

Application of multiresolution analyses to electron density maps: A critical point analysis approach for the comparison of molecules. / Leherte, L.; Meurice, N.; Vercauteren, D. P.
Mathematics and Computers in Modern Science - Acoustics and Music, Biology and Chemistry, Business and Economics. World Scientific and Engineering Academy and Society, 2000. p. 158-164.

Research output: Chapter in Book/Report/Conference proceeding › Chapter

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ER -

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

Abstract

Keywords

ASJC Scopus subject areas

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