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http://repositorio.ufla.br/jspui/handle/1/13330| Título: | Box–Behnken design for studying inclusion complexes of triglycerides and α-cyclodextrin: application to the heating protocol in molecular-dynamics simulations |
| Palavras-chave: | Molecular dynamics Triglycerides a-Cyclodextrin Box-Behnken design Dinâmica molecular Triglicerídeos |
| Data do documento: | Out-2011 |
| Editor: | Springer |
| Citação: | ALMEIDA, E. W. C. et al. Box–Behnken design for studying inclusion complexes of triglycerides and α-cyclodextrin: application to the heating protocol in molecular-dynamics simulations. Journal of Inclusion Phenomena and Macrocyclic Chemistry, Dordrecht, v. 71, n. 1-2, p. 103-111, Oct. 2011. |
| Resumo: | 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. |
| URI: | https://link.springer.com/article/10.1007/s10847-010-9907-0 http://repositorio.ufla.br/jspui/handle/1/13330 |
| Aparece nas coleções: | DQI - Artigos publicados em periódicos |
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