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Open AccessFeature PaperArticle

Rings, Hexagons, Petals, and Dipolar Moment Sink-Sources: The Fanciful Behavior of Water around Cyclodextrin Complexes

1
Departamento de Física de Aplicada, Facultade de Física, Universidade de Santiago de Compostela, E-15782 Santiago de Compostela, Spain
2
Departamento de Química Orgánica, Center for Research in Biological Chemistry and Molecular Materials, Universidade de Santiago de Compostela, Campus Vida s/n, E-15782 Santiago de Compostela, Spain
*
Authors to whom correspondence should be addressed.
Biomolecules 2020, 10(3), 431; https://doi.org/10.3390/biom10030431
Received: 30 January 2020 / Revised: 24 February 2020 / Accepted: 4 March 2020 / Published: 10 March 2020
(This article belongs to the Special Issue Perspectives of Cyclodextrins)
The basket-like geometry of cyclodextrins (CDs), with a cavity able to host hydrophobic groups, makes these molecules well suited for a large number of fundamental and industrial applications. Most of the established CD-based applications rely on trial and error studies, often ignoring key information at the atomic level that could be employed to design new products and to optimize their use. Computational simulations are well suited to fill this gap, especially in the case of CD systems due to their low number of degrees of freedom compared with typical macromolecular systems. Thus, the design and validation of solid and efficient methods to simulate and analyze CD-based systems is key to contribute to this field. The behavior of supramolecular complexes critically depends on the media where they are embedded, so the detailed characterization of the solvent is required to fully understand these systems. In the present work, we use the inclusion complex formed by two α-CDs and one sodium dodecyl sulfate molecule to test eight different parameterizations of the GROMOS and AMBER force fields, including several methods aimed to increase the conformational sampling in computational molecular dynamics simulation trajectories. The system proved to be extremely sensitive to the employed force field, as well as to the presence of a water/air interface. In agreement with previous experiments and in contrast to the results obtained with AMBER, the analysis of the simulations using GROMOS showed a quick adsorption of the complex to the interface as well as an extremely exotic behavior of the water molecules surrounding the structure both in the bulk aqueous solution and at the water surface. The chirality of the CD molecule seems to play an important role in this behavior. All together, these results are expected to be useful to better understand the behavior of CD-based supramolecular complexes such as adsorption or aggregation driving forces, as well as to introduce new methods able to speed up general MD simulations. View Full-Text
Keywords: cyclodextrins; molecular dynamics simulations; bulk; interface; solvent order; sampling improvement cyclodextrins; molecular dynamics simulations; bulk; interface; solvent order; sampling improvement
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MDPI and ACS Style

F. Garrido, P.; Calvelo, M.; Garcia-Fandiño, R.; Piñeiro, Á. Rings, Hexagons, Petals, and Dipolar Moment Sink-Sources: The Fanciful Behavior of Water around Cyclodextrin Complexes. Biomolecules 2020, 10, 431. https://doi.org/10.3390/biom10030431

AMA Style

F. Garrido P, Calvelo M, Garcia-Fandiño R, Piñeiro Á. Rings, Hexagons, Petals, and Dipolar Moment Sink-Sources: The Fanciful Behavior of Water around Cyclodextrin Complexes. Biomolecules. 2020; 10(3):431. https://doi.org/10.3390/biom10030431

Chicago/Turabian Style

F. Garrido, Pablo; Calvelo, Martín; Garcia-Fandiño, Rebeca; Piñeiro, Ángel. 2020. "Rings, Hexagons, Petals, and Dipolar Moment Sink-Sources: The Fanciful Behavior of Water around Cyclodextrin Complexes" Biomolecules 10, no. 3: 431. https://doi.org/10.3390/biom10030431

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