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

Research output: Chapter in Book/Report/Conference proceedingChapter

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 languageEnglish (US)
Title of host publicationMathematics and Computers in Modern Science - Acoustics and Music, Biology and Chemistry, Business and Economics
PublisherWorld Scientific and Engineering Academy and Society
Pages158-164
Number of pages7
ISBN (Print)9608052238
StatePublished - Dec 1 2000

Keywords

  • Critical Points
  • Electron Density
  • Molecular Similarity
  • Multiresolution Analysis
  • Wavelets

ASJC Scopus subject areas

  • Engineering(all)

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    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.