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

Renlong Ye, Xuemei Nie, Yumei Zhou, Chung F. Wong, Xuedong Gong, Wei Jiang, Weihua Tang, Yan A. Wang, Thomas Heine, Baojing Zhou

Research output: Contribution to journalArticle

4 Citations (Scopus)

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.

Original languageEnglish
Pages (from-to)170-177
Number of pages8
JournalChemical Physics Letters
Volume648
DOIs
Publication statusPublished - 2016 Mar 16

All Science Journal Classification (ASJC) codes

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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