Adsorption of arginine, glycine and aspartic acid on Mg and Mg-based alloy surfaces: A first-principles study

Fang, Zhong-Liao; Wang, Jianfeng; Yang, Xiaofan; Sun, Qiang; Jia, Yu; Liu, Hairong; Xi, Tao; Guan, Shaokang

doi:10.1016/j.apsusc.2017.02.241

Cited by 23 publications

(12 citation statements)

References 44 publications

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“…[333][334][335][336] Interacting with the outer and inner surfaces, self-assembling at the surfaces, and penetrating into the bulk of inorganic host structures it can produce new materials for various applications from semiconductors to biocoatings. [337][338][339][340][341][342] In particular, one can fine-tune the energy gap in semiconducting materials by inducing lattice strain when amino acids, including also glycine, are incorporated into the host structure. [343,344] Selective interactions of glycine with the inorganic matrices are important also for the processes of biomineralization.…”

Section: Glycine and Its Ability To Form Solid Complexes With Other Compoundsmentioning

confidence: 99%

Glycine: The Gift that Keeps on Giving

Boldyreva

2021

Israel Journal of Chemistry

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Glycine is a small molecule. It cannot change its conformation and is achiral. Despite the apparent simplicity, glycine shows endless diversity in its behavior over many phenomena. It was the first amino acid for which polymorphism was reported, first on crystallization and then on hydrostatic compression. The polymorphs differ in their physical properties and their biological activity. Glycine clusters persist in solution, leading to "solution memory". Phenomena at interfaces are critically important for crystal growth, dissolution, and for physical properties, which can be at times unexpected, like polarity in centrosymmetric αpolymorph. It is a great pleasure to remind of these remarkable phenomena in a special issue honoring professors Meir Lahav and Leslie Leiserowitz, who pioneered the study of the behavior of this unique molecule in many respects, and showed how complex and non-trivial phenomena can be at interfaces: between phases and between research fields.

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Section: Glycine and Its Ability To Form Solid Complexes With Other Compoundsmentioning

confidence: 99%

Glycine: The Gift that Keeps on Giving

Boldyreva

2021

Israel Journal of Chemistry

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“…The interaction mechanism between molecules and different Mg surfaces was investigated in our previous work [32][33][34][35]. Nevertheless, the interaction regularity within molecules on magnesium (Mg) and Mg-based alloy surfaces has not been fully understood.…”

Section: Introductionmentioning

confidence: 99%

Interaction Regularity of Biomolecules on Mg and Mg-Based Alloy Surfaces: A First-Principles Study

Fang,

Ma,

Liang

et al. 2023

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Adsorbed molecules can modulate the behavior of magnesium (Mg) and Mg alloy in biomedical applications. The interaction regularity and mechanism of biomolecules (such as amino acids, dipeptides, and tripeptide) on a Mg(0001) surface, the influence of dipole correction, and the effects of alloying elements and electronic structure were investigated in this study using first-principles calculations. Specifically, the adsorption energy (Eads) of functional groups (-NH2, -COOH and -CN3H4), amino acids (arginine (Arg), glycine (Gly), and aspartic acid (Asp)), dipeptides (arginine–glycine (Arg-Gly), glycine–aspartic acid (Gly-Asp), and arginine–aspartic acid (Arg-Asp)), and arginine–glycine–aspartic acid (RGD) tripeptide were systematically calculated. Dipole correction slightly enhanced the interaction between molecules and Mg surfaces, but the Eads trend remained unchanged. The addition of alloying elements improved the interaction of molecules and Mg-based alloy surfaces. This study will be of fundamental importance in understanding the interaction regularity of molecules on Mg and Mg-based alloy surfaces and provide possibilities for surface modification design of biomedical materials.

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“…The adsorption and reactivity of Gly on Mg and Mg-based alloy surfaces, as well as the interaction mechanism between biomolecules and different Mg surfaces, were investigated in our previous work [32][33][34][35]. In the present work, the influence of surface vacancy defects concentration (1/36, 1/6, 1/3, and 1/2) and hydroxyl on the adsorption characteristics of Gly on the Mg(0001) surface was systematically investigated and discussed based on the density functional theory (DFT).…”

Section: Introductionmentioning

confidence: 99%

Effect of Vacancy Defects and Hydroxyl on the Adsorption of Glycine on Mg(0001): A First-Principles Study

Fang,

Wei,

Qiao

et al. 2023

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Glycine (Gly), as one of the fundamental components of biomolecules, plays a crucial role in functional biomolecular coatings. The presence of structural defects and hydroxyl-containing functional groups in magnesium (Mg) materials, which are commonly used as biomedical materials, significantly affects their biocompatibility and corrosion resistance performance. This study computationally investigates the influence of vacancy defects and hydroxyl groups on the adsorption behavior of Gly on Mg(0001) surfaces. All potential adsorption configurations are considered through first-principles calculations. The findings indicate that stronger chemisorption occurs when Gly is positioned at the edge of the groove, where the surface has a vacancy defect concentration of 1/3. Among the four adsorption locations, the fcc-hollow site is determined to be the most favorable adsorption site for hydroxyl. The adsorption energy of Gly on the Mg(0001) surface containing the hydroxyl (−1.11 eV) is 0.05 eV more than that of on the Mg(0001) surface (−1.16 eV). The adsorption energies, electronic properties, charge transfer, and stable configurations are calculated to evaluate the interaction mechanism between Gly and defective surfaces. Calculated results provide a comprehensive understanding of the interaction mechanism of biomolecules on defective Mg surfaces and also indicate the directions for future experimental research.

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Adsorption of arginine, glycine and aspartic acid on Mg and Mg-based alloy surfaces: A first-principles study

Cited by 23 publications

References 44 publications

Glycine: The Gift that Keeps on Giving

Glycine: The Gift that Keeps on Giving

Interaction Regularity of Biomolecules on Mg and Mg-Based Alloy Surfaces: A First-Principles Study

Effect of Vacancy Defects and Hydroxyl on the Adsorption of Glycine on Mg(0001): A First-Principles Study

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