Multiresolution analysis of molecular electrostatic potentials for proteins

Leherte, Laurence (Researcher)

Project: Research

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.

Status	Active
Effective start/end date	21/01/08 → …

Keywords

electric charges
multiresolution analysis
fragments
electrostatic potential
smoothing

Attachment to an Research Institute in UNAMUR

NARILIS
naXys
NISM

9 Poster
7 Article
3 Chapter
1 Conference contribution
More
- 1 Other contribution

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 proceeding › Chapter

Open Access
File
72 Downloads (Pure)
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 proceeding › Conference contribution

Open Access
File
68 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 conference › Poster › peer-review

File
55 Downloads (Pure)

Charge transferability in proteins
Lecomte, C. (PI), Guillot, B. (Researcher), Jelsch, C. (Researcher), Leherte, L. (Researcher) & Vercauteren, D. (CoI)
1/01/05 → 30/12/06
Project: Research

4 Participation to a Symposium, a study Day
3 Oral presentation
2 Invited talk
1 Participation in conference
More

Annual One-Day Meeting on Medicinal Chemistry - MedChem2018
Leherte, L. (Poster)
23 Nov 2018
Activity: Participating in or organising an event types › Participation in conference
Université de Nantes
Leherte, L. (Visiting researcher) & Vercauteren, D. (Visiting researcher)
3 Jul 2018 → 7 Jul 2018
Activity: Visiting an external institution types › Visiting an external academic institution
Influence of Protein-Solvent Interactions on the Molecular Dynamics of Reduced Point Charge Models of Proteins - COMP5
Leherte, L. (Speaker) & Vercauteren, D. (Speaker)
18 Mar 2018
Activity: Talk or presentation types › Oral presentation

FNRS subvention for "10th Europen Conference on Computational Chemistry"
Leherte, L. (Recipient), Aug 2015
Prize: Other distinction
Subvention "Agathon de Potter" pour participation au congrès Pacifichem 2010
Leherte, L. (Recipient), Dec 2010
Prize: Fellowship awarded competitively

Multiresolution analysis of molecular electrostatic potentials for proteins

Project Details

Description

Keywords

Attachment to an Research Institute in UNAMUR

Fingerprint

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

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

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

Charge transferability in proteins

Annual One-Day Meeting on Medicinal Chemistry - MedChem2018

Université de Nantes

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

FNRS subvention for "10th Europen Conference on Computational Chemistry"

Subvention "Agathon de Potter" pour participation au congrès Pacifichem 2010

Multiresolution analysis of molecular electrostatic potentials for proteins

Project Details

Description

Keywords

Attachment to an Research Institute in UNAMUR

Fingerprint

Research output

Projects

Activities

Prizes