Use este identificador para citar ou linkar para este item: 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
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