Multiresolution topological and non-covalent interaction analyses of electron density maps

Project: Research

Project Details

Description

The project, applied to the study of molecular complexes, is based on the use of topological analysis and non-covalent interaction tools for the determination of AIM- and non-AIM critical points of electron density distributions.
Short titlenon-covalent interactions
StatusActive
Effective start/end date1/03/20 → …
View all
View less

Attachment to an Research Institute in UNAMUR

  • NISM
  • NARILIS

Research Output

Investigation of bound and unbound phosphoserine phosphatase conformations through Elastic Network Models and Molecular Dynamics simulations

Leherte, L., Haufroid, M., Mirgaux, M. & Wouters, J., 4 Jun 2020, In : Journal of Biomolecular Structure & Dynamics.

Research output: Contribution to journal › Article

    • Projects

    CÉCI – Consortium of high performance computing centers

    CHAMPAGNE, B., Lazzaroni, R., Geuzaine , C., Chatelain, P. & Knaepen, B.

    1/01/18 → 31/12/19

    Project: Research

    Equipment

    High Performance Computing Technology Platform

    Benoît Champagne (Manager)

    Technological Platform High Performance Computing

    Facility/equipment: Technological Platform