Adsorption of Ionic Peptides on Inorganic Supports

Monti, Susanna; Alderighi, Michele; Duce, Celia; Solaro, Roberto; Tiné, Maria Rosaria

doi:10.1021/jp809297c

Cited by 41 publications

(57 citation statements)

References 52 publications

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“…The study provided estimated free energy of adsorption of amino acid analogues on rutile TiO 2 (110) surface. Also, Monti and co-workers47 have used temperature accelerated dynamics in tandem with the parallel-replica (PR) method, to estimate the binding free energy for the tripeptide H-KEK-NH 2 , on a range of different inorganic substrates, including the titania rutile (110) surface. Moreover, using classical reactive (ReaxFF) and nonreactive molecular dynamics simulations, Cui Li et al 19,.…”

Section: Resultsmentioning

confidence: 99%

An In Silico study of TiO2 nanoparticles interaction with twenty standard amino acids in aqueous solution

Liu

Meng

Pérez-Aguilar

et al. 2016

Sci Rep

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Titanium dioxide (TiO2) is probably one of the most widely used nanomaterials, and its extensive exposure may result in potentially adverse biological effects. Yet, the underlying mechanisms of interaction involving TiO2 NPs and macromolecules, e.g., proteins, are still not well understood. Here, we perform all-atom molecular dynamics simulations to investigate the interactions between TiO2 NPs and the twenty standard amino acids in aqueous solution exploiting a newly developed TiO2 force field. We found that charged amino acids play a dominant role during the process of binding to the TiO2 surface, with both basic and acidic residues overwhelmingly preferred over the non-charged counterparts. By calculating the Potential Mean Force, we showed that Arg is prone to direct binding onto the NP surface, while Lys needs to overcome a ~2 kT free energy barrier. On the other hand, acidic residues tend to form “water bridges” between their sidechains and TiO2 surface, thus displaying an indirect binding. Moreover, the overall preferred positions and configurations of different residues are highly dependent on properties of the first and second solvation water. These molecular insights learned from this work might help with a better understanding of the interactions between biomolecules and nanomaterials.

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Section: Resultsmentioning

confidence: 99%

An In Silico study of TiO2 nanoparticles interaction with twenty standard amino acids in aqueous solution

Liu

Meng

Pérez-Aguilar

et al. 2016

Sci Rep

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“…The interaction of transition metal oxide surfaces with water, including dissolution and inorganic/organic species adsorption, is now being described. Forcefields have been developed for the TiO 2 surface and the adsorption of the lateral amino‐acid chains,156 peptides (collagen, Arg‐Gly‐Asp peptide (RGD), Ala‐Glu, Ala‐Gly),157–160 of DNA strands,161 or oligopeptides162–164 on the rutile (110) surface was recently studied. The authors have investigated how lateral amino acid chains bind with rutile TiO 2 .…”

Section: State Of Artmentioning

confidence: 99%

Understanding small biomolecule‐biomaterial interactions: A review of fundamental theoretical and experimental approaches for biomolecule interactions with inorganic surfaces

Costa

Garrain

Baaden

2012

J Biomedical Materials Res

123

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Interactions between biomolecules and inorganic surfaces play an important role in natural environments and in industry, including a wide variety of conditions: marine environment, ship hulls (fouling), water treatment, heat exchange, membrane separation, soils, mineral particles at the earth's surface, hospitals (hygiene), art and buildings (degradation and biocorrosion), paper industry (fouling) and more. To better control the first steps leading to adsorption of a biomolecule on an inorganic surface, it is mandatory to understand the adsorption mechanisms of biomolecules of several sizes at the atomic scale, that is, the nature of the chemical interaction between the biomolecule and the surface and the resulting biomolecule conformations once adsorbed at the surface. This remains a challenging and unsolved problem. Here, we review the state of art in experimental and theoretical approaches. We focus on metallic biomaterial surfaces such as TiO(2) and stainless steel, mentioning some remarkable results on hydroxyapatite. Experimental techniques include atomic force microscopy, surface plasmon resonance, quartz crystal microbalance, X-ray photoelectron spectroscopy, fluorescence microscopy, polarization modulation infrared reflection absorption spectroscopy, sum frequency generation and time of flight secondary ion mass spectroscopy. Theoretical models range from detailed quantum mechanical representations to classical forcefield-based approaches.

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“…[13] In the case of the Acid-R units, the three carboxylic acid groups directed towards the same side could interact cooperatively with potassium ions on a mica surface. These strong cooperative interactions most probably immobilize the organized structure, and suppress the movement of the organized structures.…”

Section: Ic Acid Groups On Muscovite Mica (Kal 2 a C H T U N G T R E mentioning

confidence: 99%

Supramolecular Organization of Light‐Harvesting Porphyrin Macrorings

Satake

Azuma

Kuramochi

et al. 2010

Chemistry A European J

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Porphyrin-based supramolecular nanostructures have been produced by the self-assembly of porphyrin macrorings with three benzoic acid groups (Acid-R) on each side of the rings through cooperative carboxyl-carboxyl hydrogen bonds. Structures of the organized Acid-R were analyzed by AFM, and two clear distribution peaks were observed at 3 and 27 nm in the height-distribution histogram. From the overall assessment, the higher objects are considered to be one-dimensional structures standing vertically on the mica substrate. The height corresponds to an 11-mer of a unit Acid-R. Light-harvesting functions were examined by using fluorescence titration, whereby an energy-acceptor molecule (Tripod 2) was employed that strongly interacted with Acid-R units (association constant: 2.0×10(8) M(-1) ), specifically from the inner pore. The titration results showed that the apparent stoichiometry [Tripod 2]/[Acid-R] was <0.5, and that the value was concentration dependent. Titration results reasonably account for the scheme in which Tripod 2 only interacts with each terminal in the organized Acid-R. The number of organization was fitted to a 10-mer of Acid-R in a 6.8×10(-7) M solution, and was consistent with that estimated from the AFM results. In the composites of organized Acid-R/Tripod 2, a singlet excitation energy transfer occurred among the Acid-R units, and to Tripod 2. The energy-transfer rate constants were estimated by using the decamer model, which employed kinetic parameters obtained from steady-state and time-resolved fluorescence experiments.

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Adsorption of Ionic Peptides on Inorganic Supports

Cited by 41 publications

References 52 publications

An In Silico study of TiO2 nanoparticles interaction with twenty standard amino acids in aqueous solution

An In Silico study of TiO2 nanoparticles interaction with twenty standard amino acids in aqueous solution

Understanding small biomolecule‐biomaterial interactions: A review of fundamental theoretical and experimental approaches for biomolecule interactions with inorganic surfaces

Supramolecular Organization of Light‐Harvesting Porphyrin Macrorings

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