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

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Résumé

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.
langue originaleAnglais
titreMathematics and Computers in Modern Science - Acoustics and Music, Biology and Chemistry, Business and Economics
rédacteurs en chefN Mastorakis
Pages158-164
Nombre de pages7
Etat de la publicationPublié - 1 janv. 2000

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