Adsorption mechanism of arg-gly-asp on rutile TiO2 (110) surface in aqueous solution

Liang, Yingchun; Song, Dai-Ping; Chen, Mingjun; Bai, Qingshun

doi:10.1116/1.3046149

Cited by 3 publications

(6 citation statements)

References 33 publications

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“…On the grooved surfaces, however, RGD underwent significant conformational changes until the RGD long axis was parallel to the surface. RGD adsorption onto grooved surfaces was much more favorable than onto defectfree surfaces (almost 1.6 times, similar to Liang et al 126 ) which can be attributed to a higher number of active sites on the grooved surfaces.…”

Section: Surface Defectssupporting

confidence: 78%

Interaction of biologically relevant ions and organic molecules with titanium oxide (rutile) surfaces: A review on molecular dynamics studies

YazdanYar

Aschauer

Bowen

2018

Colloids and Surfaces B: Biointerfaces

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The surface of a biomaterial can play a major role in its biological fate since the surface is the primary pathway for its interaction with the body. As the natural response of the body to a foreign material is to encapsulate it with a fibrous material, the interactions between the body and the biomaterial are mediated by this fibrous layer. Initial interactions occur between the biomaterial surface, water, ionic species and organic molecules, which then mediate further interactions with body tissues. Surface engineering can influence these interactions and hence, improve the biocompatibility of the biomaterial. Therefore, both experimental and computational studies have been interested in phenomena happening at the solid-solution interface as their mechanisms and driving forces can point to new directions for biomaterial design and evaluation. In this review, we summarize the computational work on the interaction of titanium oxide surfaces (mainly rutile) with solvated ions and organic molecules by means of molecular dynamics, with a certain relevance to bioactivity testing protocols. The primary goal of this review is to present the current state of the art and draw attention to points where further investigations are required.

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Section: Surface Defectssupporting

confidence: 78%

Interaction of biologically relevant ions and organic molecules with titanium oxide (rutile) surfaces: A review on molecular dynamics studies

YazdanYar

Aschauer

Bowen

2018

Colloids and Surfaces B: Biointerfaces

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“…Despite its importance, only a few simulation studies are devoted to the investigation of the adsorption of RGD sequences on solid-state surfaces, particularly on crystalline titanium oxide. 14,15,58 Here we perform umbrella sampling simulations to obtain force-displacement profiles from which the potential of mean force (PMF) and the free energy of adsorption can be calculated. In order to avoid charged end groups, the molecule is terminated with NME (CH 3 NH-) and ACE (-COCH 3 ) sequences, yielding a NME-Asp-Gly-Arg-ACE peptide.…”

Section: Adsorption Of Rgd Peptides On the Oxidized Ti Surfacementioning

confidence: 99%

“…Since such peptides are used to functionalize the surfaces of metal implants to enhance bone cell adhesion, , an interesting aspect is their direct adsorption behavior, as this competes to binding to integrins. Despite its importance, only a few simulation studies are devoted to the investigation of the adsorption of RGD sequences on solid-state surfaces, particularly on crystalline titanium oxide. ,, …”

Section: Adsorption Of Rgd Peptides On the Oxidized Ti Surfacementioning

confidence: 99%

“…In particular, since the oxidized Ti surface does not reveal single crystal features, it might be a too strong approximation to model it with an ideal TiO 2 crystal facet, as done so far in many simulation studies. [10][11][12][13][14][15] Recently, in extensive quantum mechanical MD simulations of the oxidation reactions of the bare metal, we have obtained a realistic model for the oxidized Ti(0001) surface, including two monolayers (ML) of chemisorbed oxygen atoms. 16 In agreement with the available experimental knowledge, this model reveals a rather amorphous oxide structure and variable Ti oxidation states and thus appears to capture well the representative features of Ti surfaces exposed to an oxidizing environment.…”

Section: Introductionmentioning

confidence: 99%

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A Classical Potential to Model the Adsorption of Biological Molecules on Oxidized Titanium Surfaces

Schneider

Ciacchi

2010

J. Chem. Theory Comput.

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The behavior of titanium implants in physiological environments is governed by the thin oxide layer that forms spontaneously on the metal surface and mediates the interactions with adsorbate molecules. In order to study the adsorption of biomolecules on titanium in a realistic fashion, we first build up a model of an oxidized Ti surface in contact with liquid water by means of extensive first-principles molecular dynamics simulations. Taking the obtained structure as reference, we then develop a classical potential to model the Ti/TiOx/water interface. This is based on the mapping with Coulomb and Lennard-Jones potentials of the adsorption energy landscape of single water and ammonia molecules on the rutile TiO2(110) surface. The interactions with arbitrary organic molecules are obtained via standard combination rules to established biomolecular force fields. The transferability of our potential to the case of organic molecules adsorbing on the oxidized Ti surface is checked by comparing the classical potential energy surfaces of representative systems to quantum mechanical results at the level of density functional theory. Moreover, we calculate the heat of immersion of the TiO2 rutile surface and the detachment force of a single tyrosine residue from steered molecular dynamics simulations, finding good agreement with experimental reference data in both cases. As a first application, we study the adsorption behavior of the Arg-Gly-Asp (RGD) peptide on the oxidized titanium surface, focusing particularly on the calculation of the free energy of desorption.

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“…12b). Since earlier computational studies [93], RGD-peptide has become a benchmark system for the understanding of the origin and molecular mechanism of the molecular recognition between proteins and peptides, and the TiO 2 -aqueous interface [37,65,[94][95][96][97][98][99]. While the physicochemical aspects of the adsorption of RGD-peptide onto TiO 2 surfaces were studied in detail, the mechanism by which other peptides adsorb to titanium surfaces is not yet fully understood [65,[100][101][102][103].…”

Section: Interaction Of Biomacromolecules With Tio 2 Surfacesmentioning

confidence: 99%

Recent advances in theoretical investigation of titanium dioxide nanomaterials. A review

et al. 2020

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Titanium dioxide (TiO2) is one of the most widely used nanomaterials in many emerging areas of material science, including solar energy harvesting and biomedical implanting. In this review, we present progress and recent achievements in the theory and computer simulations of the physicochemical properties of small TiO2 clusters, middle-size nanoparticles, as well as the liquid-solid interface. The historical overview and the development of empirical force fields for classical molecular dynamics (MD) of various TiO2 polymorphs, such as rutile, anatase, and brookite, are given. The adsorption behavior of solvent molecules, ions, small organic ligands, and biomacromolecules on TiO2 interfaces are examined with the aim of the understanding of driving forces and mechanisms, which govern binding and recognition between adsorbate and surfaces. The effects of crystal forms, crystallographic planes, surface defects, and solvent environments on the adsorption process are discussed. Structural details and dynamics of adsorption phenomena, occurring at liquid-solid interfaces, are overviewed starting from early empirical potential models up to recent reactive ReaxFF MD simulations, capable of capturing dissociative adsorption of water molecules. The performance of different theoretical methods, ranged from quantum mechanical (QM) calculations (ab initio and the density functional theory) up to classical force field and hybrid MM/QM simulations, is critically analyzed. In addition, the recent progress in computational chemistry of light-induced electronic processes, underlying the structure, dynamics, and functioning of molecular and hybrid materials is discussed with the focus on the solar energy applications in dye-sensitized solar cells (DSSC), which are currently under development. Besides, dye design principles, the role of anchoring moiety and dye aggregation in the DSSC performance are crucially analyzed. Finally, we outline the perspectives and challenges for further progress in research and promising directions in the development of accurate computational tools for modeling interactions between inorganic materials with not perfect structures and natural biomacromolecules at physiological conditions.

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Adsorption mechanism of arg-gly-asp on rutile TiO2 (110) surface in aqueous solution

Cited by 3 publications

References 33 publications

Interaction of biologically relevant ions and organic molecules with titanium oxide (rutile) surfaces: A review on molecular dynamics studies

Interaction of biologically relevant ions and organic molecules with titanium oxide (rutile) surfaces: A review on molecular dynamics studies

A Classical Potential to Model the Adsorption of Biological Molecules on Oxidized Titanium Surfaces

Recent advances in theoretical investigation of titanium dioxide nanomaterials. A review

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