Investigation of Cyclic Ligand Inhibiting CD2-CD58 Interactions Using Molecular Dynamics and Molecular Docking Approaches - COMP579

Original language	English
Title of host publication	Abstracts of the 2557th Annual Meeting and Exposition of the American Chemical Society
Publication status	Published - Apr 2019

Access to Document

• 2019_VercauterenLeherte_abstractFinal published version, 588 KB

Research output

Research output per year 2018 2018 2021 2021

• 2 Article

Research output per year

Research output per year

• Structure-Based Identification of Inhibitors Disrupting the CD2-CD58 Interactions

  Tripathi, N., Leherte, L., Vercauteren, D. & Laurent, A. D., Mar 2021, In: Journal of computer-aided molecular design. 35, 3, p. 337-353 17 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Antigen-Presenting Cells 100%
  • T-cells 75%
  • disrupting 71%
  • inhibitors 58%
  • Molecular dynamics 56%
  24 Downloads (Pure)

• Investigating Cyclic Peptides Inhibiting CD2-CD58 Interactions through Molecular Dynamics and Molecular Docking Methods

  Leherte, L., Petit, A., Jacquemin, D., Vercauteren, D. & Adèle, L., 1 Nov 2018, In: Journal of computer-aided molecular design. 32, 11, p. 1295-1313 19 p.

  Research output: Contribution to journal › Article › peer-review

  Open Access

  File

  • Cyclic Peptides 100%
  • Ligands 64%
  • Cyclic Peptide 57%
  • Molecular dynamics 54%
  • Molecular Dynamics Simulation 54%
  8 Downloads (Pure)

Projects

Projects per year 2018 2018 2022

• 2 Finished

Projects per year

• DoIFAD: Design Of peptide Inhibitors Fighting Autoimmune Disease

  Leherte, L., Laurent, A. D., Vercauteren, D. & Jacquemin, D.

  1/01/18 → 31/12/19

  Project: Research

  • Molecular dynamics 100%
  • Molecular Dynamics 98%
  • Antigen-Presenting Cells 97%
  • Cyclic Peptides 91%
  • Ligands 88%

• CÉCI – Consortium of high performance computing centers

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

  1/01/18 → 31/12/22

  Project: Research

  • Density Functional Theory 99%
  • Optical properties 86%
  • density functional theory 85%
  • Hyperpolarizability 83%
  • Derivatives 80%

Equipment

• High Performance Computing Technology Platform

  Benoît Champagne (Manager)

  Technological Platform High Performance Computing

  Facility/equipment: Technological Platform

  • Hyperpolarizability 100%
  • Molecules 47%
  • Simulation 46%
  • Optical properties 42%
  • Graphene 40%

Cite this

• APA
• Author
• BIBTEX
• Harvard
• Standard
• RIS
• Vancouver

Vercauteren, D., Leherte, L., Laurent, A., & Jacquemin, D. (2019). Investigation of Cyclic Ligand Inhibiting CD2-CD58 Interactions Using Molecular Dynamics and Molecular Docking Approaches - COMP579. In Abstracts of the 2557th Annual Meeting and Exposition of the American Chemical Society

Vercauteren, Daniel ; Leherte, Laurence ; Laurent, Adèle et al. / Investigation of Cyclic Ligand Inhibiting CD2-CD58 Interactions Using Molecular Dynamics and Molecular Docking Approaches - COMP579. Abstracts of the 2557th Annual Meeting and Exposition of the American Chemical Society. 2019.

@inproceedings{d683ab47a7dc44ddafd69c6460d3bc77,

title = "Investigation of Cyclic Ligand Inhibiting CD2-CD58 Interactions Using Molecular Dynamics and Molecular Docking Approaches - COMP579",

author = "Daniel Vercauteren and Laurence Leherte and Ad{\`e}le Laurent and Denis Jacquemin",

year = "2019",

month = apr,

language = "English",

booktitle = "Abstracts of the 2557th Annual Meeting and Exposition of the American Chemical Society",

}

Vercauteren, D, Leherte, L, Laurent, A & Jacquemin, D 2019, Investigation of Cyclic Ligand Inhibiting CD2-CD58 Interactions Using Molecular Dynamics and Molecular Docking Approaches - COMP579. in Abstracts of the 2557th Annual Meeting and Exposition of the American Chemical Society.

Investigation of Cyclic Ligand Inhibiting CD2-CD58 Interactions Using Molecular Dynamics and Molecular Docking Approaches - COMP579. / Vercauteren, Daniel; Leherte, Laurence; Laurent, Adèle et al.

Abstracts of the 2557th Annual Meeting and Exposition of the American Chemical Society. 2019.

Research output: Contribution in Book/Catalog/Report/Conference proceeding › Conference contribution

TY - GEN

T1 - Investigation of Cyclic Ligand Inhibiting CD2-CD58 Interactions Using Molecular Dynamics and Molecular Docking Approaches - COMP579

AU - Vercauteren, Daniel

AU - Leherte, Laurence

AU - Laurent, Adèle

AU - Jacquemin, Denis

PY - 2019/4

Y1 - 2019/4

M3 - Conference contribution

BT - Abstracts of the 2557th Annual Meeting and Exposition of the American Chemical Society

ER -

Vercauteren D, Leherte L, Laurent A, Jacquemin D. Investigation of Cyclic Ligand Inhibiting CD2-CD58 Interactions Using Molecular Dynamics and Molecular Docking Approaches - COMP579. In Abstracts of the 2557th Annual Meeting and Exposition of the American Chemical Society. 2019