Technological Platform High Performance Computing

  • 5000

    Belgium

Fingerprint The fingerprint is based on mining the text of the scientific documents related to the associated persons. Based on that an index of weighted terms is created, which defines the key subjects of research unit

Zeolites Chemical Compounds
Molecular dynamics Chemical Compounds
Molecules Chemical Compounds
Carrier concentration Chemical Compounds
Electronic density of states Chemical Compounds
Proteins Engineering & Materials Science
Charge density Chemical Compounds
Proline Chemical Compounds

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Projects 2011 2020

consortium des équipements de calcul intensif

Champagne, B.

1/01/11 → 31/12/20

Project: Research

Research Output 1992 2017

The Role of Water in the Elastic Properties of Aluminosilicate Zeolites: DFT Investigation

Bryukhanov, I. A., Rybakov, A. A., Larin, A. V., Trubnikov, D. N. & Vercauteren, D. P. 1 Mar 2017 In : Journal of Molecular Modeling. 23, 3, 12 p., 68

Research output: Contribution to journal › Article

Zeolites
Aluminosilicates
Discrete Fourier transforms
zeolites
modulus of elasticity

Accessing the Free Energy Profile of a Ring Closure in a Proline-Catalyzed Reaction Using a Reactive Force Field

Hubin, P., Jacquemin, D., Leherte, L. & Vercauteren, D. P. 1 Jan 2016 In : Theoretical Chemistry Accounts. 135, 1, p. 1-10 10 p., 16

Research output: Contribution to journal › Article

Proline
field theory (physics)
Free energy
closures
free energy

A Multiscale Approach to Study the Kinetics and the Dynamics of Fluorescent Protein Complexes

Fossepre, M. F., Champagne, B. C. & Vercauteren, D. P. 2016

Research output: Contribution to conference › Poster

Activities 2013 2017

  • 5 Participation in conference
  • 3 Visiting an external academic institution
  • 1 Invited talk

Laboratoire CEISAM-UMR CNRS 6230, Université de Nantes

Vercauteren, D. (Visiting researcher)
1 Feb 2017 → 30 Jul 2017

Activity: Visiting an external academic institution

On the Intrinsic Flexibility of the μ Opioid Receptor through Multiscale Modeling Approaches

Vercauteren, D. (Invited speaker)
2017 → …

Activity: Invited talk

Laboratoire CEISAM-UMR CNRS 6230, Université de Nantes

Vercauteren, D. (Visiting researcher)
May 2016

Activity: Visiting an external academic institution