Free energy calculations (FEP and Tl): Conformational preference of a cyclodextrinic [2]Catenane: A case study

Miguel De Federico, Carlos Jaime

Research output: Contribution to journalArticleResearchpeer-review

3 Citations (Scopus)

Abstract

The two most common computational methodologies for estimating free energy differences (Free Energy Perturbation, FEP and Thermodynamic Integration, Tl) have been used to study the conformational preference of a cyclodextrinic [2]catenane. A strategy based on the use of several FEP simulations and an averaging of the results has been shown as the best approach for properly evaluating the conformational ΔG in this large and flexible system. The stereoisomer (conformer) where the (2,6-di-0-methyl)-j3-cyclodextrin is over the bitolyl station is shown to be preferred by about 1 kcal/mol, in agreement with the experimentally available data. © 2006 American Scientific Publishers.
Original languageEnglish
Pages (from-to)874-879
JournalJournal of Computational and Theoretical Nanoscience
Volume3
Issue number6
DOIs
Publication statusPublished - 1 Jan 2006

Keywords

  • Catenanes
  • Cyclodextrins
  • Free energy perturbation
  • Molecular dynamics

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