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 journalArticlepeer-review

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

Bibliographical note

Funding Information:
BZ gratefully acknowledges the financial support from ‘the Fundamental Research Funds for the Central Universities ’, No. 30915011314 as well as that from the Key Laboratory of Soft Chemistry and Functional Materials, Ministry of Education, Nanjing University of Science and Technology , Nanjing 210094, China. This project is also funded by the Priority Academic Program Development of Jiangsu Higher Education Institutions. Support from a University of Missouri Research Board Award is acknowledged. We appreciate useful comments from Dr. Norman Hamer to improve the manuscript.

Publisher Copyright:
© 2016 Elsevier B.V. All rights reserved.

All Science Journal Classification (ASJC) codes

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

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