Probing Silica-Biomolecule Interactions by Solid-State NMR and Molecular Dynamics Simulations
Brueckner SI, Donets S, Dianat A, Bobeth M, Gutierrez R, Cuniberti G, Brunner E (2016)
Publication Type: Journal article
Publication year: 2016
Journal
Book Volume: 32
Pages Range: 11698-11705
Journal Issue: 44
DOI: 10.1021/acs.langmuir.6b03311
Abstract
Understanding the molecular interactions between inorganic phases such as silica and organic material is fundamental for chromatographic applications, for tailoring silica-enzyme interactions, and for elucidating the mechanisms of biomineralization. The formation, structure, and properties of the organic/inorganic interface is crucial in this context. Here, we investigate the interaction of selectively 13C-labeled choline with 29Si-labeled monosilicic acid/silica at the molecular level. Silica/choline nanocomposites were analyzed by solid-state NMR spectroscopy in combination with extended molecular dynamics (MD) simulations to understand the silica/organic interface. Cross-polarization magic angle spinning (CP MAS)-based NMR experiments like 1H-13C CP-REDOR (rotational-echo double resonance), 1H-13C HETCOR (heteronuclear correlation), and 1H-29Si-1H double CP are employed to determine spatial parameters. The measurement of 29Si-13C internuclear distances for selectively 13C-labeled choline provides an experimental parameter that allows the direct verification of MD simulations. Atomistic modeling using classical MD methodologies is performed using the INTERFACE force field. The modeling results are in excellent agreement with the experimental data and reveal the relevant molecular conformations as well as the nature and interplay of the interactions between the choline cation and the silica surface. Electrostatic interactions and hydrogen bonding are both important and depend strongly on the hydration level as well as the charge state of the silica surface.
Involved external institutions
Germany (DE)How to cite
APA:
Brueckner, S.I., Donets, S., Dianat, A., Bobeth, M., Gutierrez, R., Cuniberti, G., & Brunner, E. (2016). Probing Silica-Biomolecule Interactions by Solid-State NMR and Molecular Dynamics Simulations. Langmuir, 32(44), 11698-11705. https://doi.org/10.1021/acs.langmuir.6b03311
MLA:
Brueckner, Stephan Ingmar, et al. "Probing Silica-Biomolecule Interactions by Solid-State NMR and Molecular Dynamics Simulations." Langmuir 32.44 (2016): 11698-11705.
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