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

Project: Research

Description

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.
AcronymFSR
StatusFinished
Effective start/end date22/11/011/10/05

Keywords

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