Adsorption of RGD tripeptide on anatase (001) surface – A first principle study

Sowmiya, M.; Senthilkumar, K.

doi:10.1016/j.commatsci.2015.03.040

Cited by 18 publications

(20 citation statements)

References 42 publications

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“…Sowmiya et al 18) investigated the adsorption of Arg, Asp and RGD on TiO 2 (001) surface, and they showed that the adsorption energy of Asp on the TiO 2 surface was similar to that of Arg. This trend is different from that on Au surface, where the adsorption energy of Asp was lower than that of Arg.…”

Section: Resultsmentioning

confidence: 99%

Adsorption of RGD Tripeptide on Au (111) Surface

2019

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To date, many studies have been performed on interactions between amino acids and inorganic surfaces. However, the interactions are still in debate. Au is one of important biometals with inertness and subsequent biocompatibility in a living body. Because amino acids tend to adsorb on Au surface, it is required to investigate interactions between amino acids and Au surface for safe application of Au. In the present work, adsorption of RGD (arginine-glycine-aspartic acid, Arg-Gly-Asp) sequence on Au (111) surface is investigated by first principles calculations. When two oxygen atoms of carboxyl group in Asp were located very close to the atop sites of the Au surface, RGD was the most stable on the Au surface, like the adsorption of a single molecule of Asp on the Au surface. The adsorption energy of RGD on the Au surface was lower than that of Asp on the Au surface. This is because the negative hyperpolarization of Asp side chain and the positive hyperpolarization of Arg side chain are enhanced by the RGD sequence.

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Section: Resultsmentioning

confidence: 99%

Adsorption of RGD Tripeptide on Au (111) Surface

2019

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“…on arginine molecule), including neutral. [19][20][104][105][106][107][108][109][110][111][112] Different codes used here allow for different treatments of solvent effects (PCM [113][114][115][116][117] in Gaussian, only explicit solvation in SIESTA and DFTB+, which is not practical for interfaces used here) which tend to produce different results beyond the differences induced by a specific DFT/DFTB approximation to the electronic structure.…”

Section: Methodsmentioning

confidence: 99%

Comparative density functional theory and density functional tight binding study of arginine and arginine-rich cell penetrating peptide TAT adsorption on anatase TiO₂

Kotsis

Manzhos

2016

Phys. Chem. Chem. Phys.

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We present a comparative Density Functional Theory (DFT) and Density Functional Tight Binding (DFTB) study of geometries and electronic structures of arginine (Arg), arginine adsorbed on the anatase (101) surface of titania in several adsorption configurations, and of an arginine-rich cell penetrating peptide TAT and its adsorption on the surface of TiO 2 . Two DFTB parameterizations are considered, tiorg-0-1/mio-1-1 and matsci-0-3. While there is good agreement in the structures and relative energies of Arg and peptide conformers between DFT and DFTB, both adsorption geometries and energies are noticeably different for Arg adsorbed on TiO 2 . The tiorg-0-1/mio-1-1 parameterization performs better than matsci-0-3. We relate this difference to the difference in electronic structures resulting from the two methods (DFT and DFTB) and specifically to the band alignment between the molecule and the oxide. We show that the band alignment of TAT and of TiO 2 modeled with DFTB is qualitatively correct but that with DFT using the PBE functional is not. This is specific to the modeling of large molecules where the HOMO is close to the conduction band of the oxide. We therefore report a case where the approximate DFT-based method -DFTB (with which the correct band structure can be effectively obtained) -performs better than the DFT itself with a functional approximation 1 Department of Mechanical Engineering, Faculty of Engineering, National University of Singapore, Block EA #07-08, 9 Engineering Drive 1, Singapore 117576. Tel: +65 6516 4605, fax: +65 6779 1459, E-mail: mpemanzh@nus.edu.sg . 2 feasible for the modeling of large bio-inorganic interfaces, i.e. GGA (as opposed to hybrid functionals which are impractical at such a scale). Our results highlight the utility of the DFTB method for the modeling of bioinorganic interfaces not only from the CPU cost perspective but also from the accuracy point of view.

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“…The authors suggested that this was an evidence of adsorption driven by a Lewis acid-base interaction with the Ti 4+ ions behaving as Lewis acid sites (LAS). Other DFT works on adsorption of arginine showed an adsorption of the lateral NH 2 moiety on TiO 2 with a rather strong energy of adsorption (1.4 eV on rutile (110) [5], 2.8 eV on (100) anatase [6] and 1.5 eV on (001) anatase [7]).…”

Section: Introductionmentioning

confidence: 99%

DFT-D study of adsorption of diaminoethane and propylamine molecules on anatase (101) TiO 2 surface

Hémeryck

Motta

Lacaze‐Dufaure

et al. 2017

Applied Surface Science

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a b s t r a c tThe adsorption on anatase (101) TiO 2 surface of two model amines, diaminoethane (DAE) and propylamine (PPA), was investigated using Density Functional Theory-Dispersion included (DFT-D) calculations. The investigated coverage is ranging from 0.25 monolayer to full coverage (one amine molecule per surface Ti ion). Both interactions of the adsorbed layer with the anatase (101) TiO 2 surface and intermolecular interactions are described. A structural transition from a bridge to a perpendicular structure is found for DAE when evolving from 0.25 monolayer to full coverage. At full coverage, a dense, ordered adhesive layer is formed. For DAE, at intermediate coverage, different isoenergetic configurations are found and structural transition from a bridge to a perpendicular structure is found. In contrast, the adsorption mode of PPA is more regular with only perpendicularly adsorbed molecules at all investigated coverages. Dispersion forces already account for 40% of the adsorption energy at low coverage (0.25 ML) and are the driving force for monolayer formation with a contribution of 60% up to 100% at high coverage. As revealed by molecular dynamics, the molecules can change their orientation towards the surface in a concerted way.

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Adsorption of RGD tripeptide on anatase (001) surface – A first principle study

Cited by 18 publications

References 42 publications

Adsorption of RGD Tripeptide on Au (111) Surface

Adsorption of RGD Tripeptide on Au (111) Surface

Comparative density functional theory and density functional tight binding study of arginine and arginine-rich cell penetrating peptide TAT adsorption on anatase TiO₂

DFT-D study of adsorption of diaminoethane and propylamine molecules on anatase (101) TiO 2 surface

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Adsorption of RGD tripeptide on anatase (001) surface – A first principle study

Cited by 18 publications

References 42 publications

Adsorption of RGD Tripeptide on Au (111) Surface

Adsorption of RGD Tripeptide on Au (111) Surface

Comparative density functional theory and density functional tight binding study of arginine and arginine-rich cell penetrating peptide TAT adsorption on anatase TiO2

DFT-D study of adsorption of diaminoethane and propylamine molecules on anatase (101) TiO 2 surface

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Comparative density functional theory and density functional tight binding study of arginine and arginine-rich cell penetrating peptide TAT adsorption on anatase TiO₂