Project Details

Description

Topological analysis of electron density maps of molecular structures is carried out at various resolution levels. Maps are constructed using calculated structure factors or wavelet-based smoothing procedures. Then follows a topological analysis approach in order to determine their critical point representation (local density maxima, saddle points, ...) which is easily manipulated for structural comparison.
StatusActive
Effective start/end date1/09/95 → …

Keywords

  • similarity
  • electron density maps
  • topological analysis
  • multiresolution analysis
  • wavelets
  • pattern recognition

Attachment to an Research Institute in UNAMUR

  • NARILIS
  • naXys
  • NISM

Research Output

Applications of Leveling Methods to Properties of Small Molecules and Protein Systems

Leherte, L., 2018, Innovations in Computational Chemistry: Theoretical and Quantum Chemistry at the Dawn of the 21st Century. Carbó-Dorca, R. & Chakraborty, T. (eds.). p. 197-248 51 p.

Research output: Contribution in Book/Catalog/Report/Conference proceedingChapter

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  • Projects

    Activities

    • 3 Participation to a Symposium, a study Day
    • 1 Publication peer-review
    • 1 Oral presentation

    Applications and prospects in multiresolution analyses of molecular structures and properties

    Laurence Leherte (Speaker)
    31 Jan 2017

    Activity: Talk or presentation typesOral presentation

    248th ACS National Meeting & Exposition

    Daniel Vercauteren (Poster)
    12 Aug 2014

    Activity: Participating in or organising an event typesParticipation to a Symposium, a study Day

    SAR and QSAR in environmental research (Journal)

    Laurence Leherte (Peer reviewer)
    Jan 2013

    Activity: Publication peer-review and editorial work typesPublication peer-review

    Equipment