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

  • interactions 100%
  • Molecular Dynamics 100%
  • CD2 100%
  • Antigen Presenting Cell 100%
  • Binding Site 50%
  86 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

  • interactions 100%
  • molecular dynamics method 100%
  • peptides 100%
  • ligands 100%
  • Dynamic Docking 100%
  30 Downloads (Pure)

Projects

Projects per year 2018 2018 2022

• 2 Finished

Projects per year

• DoIFAD: Design Of peptide Inhibitors Fighting Autoimmune Disease

  Leherte, L. (PI), Laurent, A. D. (PI), Vercauteren, D. (CoI) & Jacquemin, D. (CoI)

  1/01/18 → 31/12/19

  Project: Research

  • interactions 100%
  • molecular dynamics method 77%
  • peptides 76%
  • ligands 72%
  • design 33%

• CÉCI – Consortium of high performance computing centers

  CHAMPAGNE, B. (PI), Lazzaroni, R. (PI), Geuzaine , C. (CoI), Chatelain, P. (CoI) & Knaepen, B. (CoI)

  1/01/18 → 31/12/22

  Project: Research

  • nonlinear problems 100%
  • investigations 67%
  • Density Functional Theory 61%
  • density functional method 61%
  • optical properties 54%

Equipment

• High Performance Computing Technology Platform

  Champagne, B. (Manager)

  Technological Platform High Performance Computing

  Facility/equipment: Technological Platform

  • nonlinear problems 100%
  • Hyperpolarizability 94%
  • molecules 87%
  • simulation 76%
  • investigations 63%

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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