Topological analysis of protein electron density maps

Project: Research

Project Details

Description

Topological analyses of electron density maps are applied to the resolution of protein structures. Results are expressed in terms of critical point graphs. Logical relationships between the graph representations and the secondary structure of proteins are determined and used for the automated interpretation of X-ray diffraction data. Topological informations are also used to predict the slow dynamical motions of protein structures.
StatusActive
Effective start/end date30/09/91 → …

Keywords

  • topological analysis
  • similarity
  • graph theory
  • electron density maps
  • proteins
  • pattern recognition

Attachment to an Research Institute in UNAMUR

  • NARILIS
  • NISM
  • naXys

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

    Equipment

  • Student Theses

    Développement d'empreintes digitales moléculaires basées sur les points critiques de la densité électronique : application à l'inhibition des cytochromes P450

    Author: Burton, J., 19 Sep 2008

    Supervisor: Vercauteren, D. (Supervisor), Leherte, L. (Co-Supervisor), Fortier, S. (External person) (Jury), Michel, A. (External person) (Jury), Bourguignon, J. (External person) (Jury) & Wouters, J. (Jury)

    Student thesis: Doc typesDoctor of Sciences