Multiresolution analysis of molecular electrostatic potentials for proteins

Project: Research

Project Details

Description

The aim of the project is to establish a hierarchical description of the electric charges of a protein and to compare them with existing coarse-grain models.
StatusActive
Effective start/end date21/01/08 → …

Attachment to an Research Institute in UNAMUR

  • NARILIS
  • naXys
  • NISM

Keywords

  • electric charges
  • multiresolution analysis
  • fragments
  • electrostatic potential
  • smoothing

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

Open Access
File
  • Influence of Protein-Solvent Interactions on the Molecular Dynamics of Reduced Point Charge Models of Proteins - COMP5

    Leherte, L. & Vercauteren, D., 2018, Abstracts of the 255th Annual Meeting and Exposition of the American Chemical Society. ACS

    Research output: Contribution in Book/Catalog/Report/Conference proceedingConference contribution

    Open Access
    File
  • 4 Downloads (Pure)

    Investigation of cyclic ligands inhibiting CD2-CD58 interactions using molecular dynamics and molecular docking approaches

    Leherte, L., Petit, A., Jacquemin, D., Vercauteren, D. & Laurent, A., 23 Nov 2018.

    Research output: Contribution to conferencePoster

    File
  • 5 Downloads (Pure)

    Activities

    Annual One-Day Meeting on Medicinal Chemistry - MedChem2018

    Laurence Leherte (Poster)

    23 Nov 2018

    Activity: Participating in or organising an event typesParticipation in conference

    Université de Nantes

    Laurence Leherte (Visiting researcher), & Daniel Vercauteren (Visiting researcher)

    3 Jul 20187 Jul 2018

    Activity: Visiting an external institution typesVisiting an external academic institution