Simulations of structural, energetic, and dynamical properties of cyclodextrin-based supramolecular assemblies

Project: Research

Project Details


The objective is to eventually develop, through forcefield-based studies (molecular mechanics and molecular dynamics) of progressively more complex rotaxane-type systems ([2]-rotaxanes, [3]rotaxanes, crystalline systems), an advanced study of the behaviour of molecules interacting with organic porous supramolecular systems such as tubular cyclodextrins.
Effective start/end date22/11/011/10/05


  • Cyclodextrin
  • supramolecular chemistry
  • rotaxane
  • modelling
  • molecular sieve
  • molecular dynamics
  • molecular machine

Research Output

Theoretical Investigation of the Structure of Cyclodextrin Tubules

Staelens, N., Leherte, L. & Vercauteren, D., 2011, In : Chimie nouvelle. 107, p. 6-12 7 p.

Research output: Contribution to journalArticle