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Box–Behnken design for studying inclusion complexes of triglycerides and α-cyclodextrin: application to the heating protocol in molecular-dynamics simulations

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Abstract

In the present work, a Box–Behnken 34 design was applied to study inclusion complexes consisting of a saturated triglyceride with twelve carbons in each of the three side chains (TLG—trilaurylglyceride) and α-cyclodextrin (α-CD) in different TLG:α-CD stoichiometries: 1:1 (TLG@1.α-CD), 1:2 (TLG@2.α-CD) and 1:3 (TLG@3.α-CD). Four intrinsic variables commonly used to set up the heating protocol in the classical molecular-dynamics (MD) simulation were monitored: the heating ramp (W), the equilibrium time (E), the time step (S) and the dielectric constant of the medium (C). Based on the obtained responses, the most appropriate heating protocol and general aspects concerning the MD simulation of the host–guest supramolecular systems are discussed.

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Acknowledgments

The authors thank the Conselho Nacional de Desenvolvimento Científico (CNPq—479682/2008-9) for research concessions and for financial support and Fundação de Amparo à Pesquisa do Estado de Minas Gerais (FAPEMIG—CEX—APQ-00498-08) for the fomentation.

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Authors and Affiliations

  1. Departamento de Química, ICE, Universidade Federal de Juiz de Fora, Campus Universitário, Juiz de Fora, MG, 36036-330, Brazil

    Eduardo Walneide C. Almeida, Willian Tássio G. Novato, Marcone A. L. De Oliveira & Hélio F. Dos Santos

  2. Departamento de Química, Universidade Federal de Lavras, Campus Universitário, Lavras, MG, 37200-000, Brazil

    Cleber P. A. Anconi

  3. Departamento de Química, ICEx, Universidade Federal de Minas Gerais, Campus Universitário, Belo Horizonte, MG, 31270-901, Brazil

    Wagner B. De Almeida

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  1. Eduardo Walneide C. Almeida
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  2. Cleber P. A. Anconi
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  3. Willian Tássio G. Novato
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  4. Marcone A. L. De Oliveira
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  5. Wagner B. De Almeida
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  6. Hélio F. Dos Santos
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Correspondence to Hélio F. Dos Santos.

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Almeida, E.W.C., Anconi, C.P.A., Novato, W.T.G. et al. Box–Behnken design for studying inclusion complexes of triglycerides and α-cyclodextrin: application to the heating protocol in molecular-dynamics simulations. J Incl Phenom Macrocycl Chem 71, 103–111 (2011). https://doi.org/10.1007/s10847-010-9907-0

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