Exploring host-guest complexation mechanisms by a molecular dynamics/quantum mechanics/continuum solvent model approach
Ye R, Nie X, Zhou Y, Wong CF, Gong X, Jiang W, Tang W, Wang YA, Heine T, Zhou B (2016)
Publication Type: Journal article
Publication year: 2016
Journal
Book Volume: 648
Pages Range: 170-177
DOI: 10.1016/j.cplett.2016.02.006
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.
Involved external institutions
Nanjing University of Science and Technology
China (CN)
University of Missouri-Columbia (Mizzou)
United States (USA) (US)
University of British Columbia
Canada (CA)
Universität Leipzig
Germany (DE)
China (CN)
University of Missouri-Columbia (Mizzou)
United States (USA) (US)
University of British Columbia
Canada (CA)
Universität Leipzig
Germany (DE)
How to cite
APA:
Ye, R., Nie, X., Zhou, Y., Wong, C.F., Gong, X., Jiang, W.,... Zhou, B. (2016). Exploring host-guest complexation mechanisms by a molecular dynamics/quantum mechanics/continuum solvent model approach. Chemical Physics Letters, 648, 170-177. https://doi.org/10.1016/j.cplett.2016.02.006
MLA:
Ye, Renlong, et al. "Exploring host-guest complexation mechanisms by a molecular dynamics/quantum mechanics/continuum solvent model approach." Chemical Physics Letters 648 (2016): 170-177.
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