Exploring host-guest complexation mechanisms by a molecular dynamics/quantum mechanics/continuum solvent model approach

Research output: Contribution to journalResearch articleContributedpeer-review

Contributors

  • Renlong Ye - , Nanjing University of Science and Technology (Author)
  • Xuemei Nie - , Nanjing University of Science and Technology (Author)
  • Yumei Zhou - , Nanjing University of Science and Technology (Author)
  • Chung F. Wong - , University of Missouri at St. Louis (Author)
  • Xuedong Gong - , Nanjing University of Science and Technology (Author)
  • Wei Jiang - , Nanjing University of Science and Technology (Author)
  • Weihua Tang - , Nanjing University of Science and Technology (Author)
  • Yan A. Wang - , University of British Columbia (Author)
  • Thomas Heine - , Leipzig University (Author)
  • Baojing Zhou - , Nanjing University of Science and Technology (Author)

Abstract

We introduce a molecular dynamics/quantum mechanics/continuum solvent model (MD/QM/CSM) approach to investigate binding mechanisms of host-guest systems. The representative conformations of host, guest, and their complex generated from MD simulations at the molecular-mechanics level are used for binding free energy calculations based on a QM/CSM model. We use this approach to explore the binding mechanisms of β-cyclodextrin (β-CD) and 2, 6-di-methyl-β-CD (DM-β-CD) with various guest molecules. Our results suggest that solvent effects play a more important role in determining the relative binding affinities of DM-β-CD than those of β-CD mainly because the former is more flexible than the latter.

Details

Original languageEnglish
Pages (from-to)170-177
Number of pages8
JournalChemical physics letters
Volume648
Publication statusPublished - 16 Mar 2016
Peer-reviewedYes
Externally publishedYes