First-principles study of the adsorption of lysine on hydroxyapatite (100) surface

Lou, Zhaoyang; Zeng, Qun; Chu, Xiang; Yang, Fang; He, Duanwei; Yang, Mingli; Xiang, Mingli; Zhang, Xingdong; Fan, Hongsong

doi:10.1016/j.apsusc.2012.01.116

Cited by 41 publications

(32 citation statements)

References 49 publications

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“…11 Similar adsorption phenomena were recorded in the case of Lys. 7 Apart from the bond formation, electrostatic interaction between the oppositely charged groups of protein and HA (COOand Ca 2+ ; NH3 + and PO4 3-) also dominates the protein adsorption, as noticed in many cases. 48,16 Another important mode of interaction is water bridge formation between protein and HA.…”

Section: Influence Of Electrostatic Interaction Energy On the Adsorptmentioning

confidence: 97%

“…6 A number of computational studies are reported to understand the interaction between HA surface and proteins/peptides/amino acids. 7,8,9,10 It is now evident that the adsorption of amino acids on the HA surface takes place via formation of Ca-O and H-bonds. 10,11 Apart from these, electrostatic interactions among oppositely charged groups (COOand Ca 2+ , NH3 + and PO4 3-) also regulate the overall adsorption process.…”

Section: Introductionmentioning

confidence: 99%

See 1 more Smart Citation

Electric field mediated fibronectin-hydroxyapatite interaction: A molecular insight

Basu¹,

Gorai

Basu³

et al. 2020

Preprint

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In experimental research driven biomaterials science, the influence of different material properties (elastic stiffness, surface energy, etc.), and to a relatively lesser extent, the biophysical stimulation (electric/magnetic) on the cell-material interaction has been extensively investigated. Considering the central importance of the protein adsorption on cell-material interaction, the role of physiochemical factors on the protein adsorption is also probed. Despite its significance, the quantitative analysis of many such aspects remains largely unexplored in biomaterials science. In recent studies, the critical role of electric field stimulation towards modulation of cell functionality on implantable biomaterials has been experimentally demonstrated. Given this background, we investigated the influence of external electric field stimulation (upto 1.00 V/nm) on fibronectin (FN) adsorption on hydroxyapatite, HA (100) surface at 300K using all-atom MD simulation method. Fibronectin adsorption was found to be governed by the attractive electrostatic interaction, which changed with the electric field strength. Non-monotonous changes in structural integrity of fibronectin were recorded with the change in field strength and direction. This can be attributed to the spatial rearrangement of local charges and global structural changes of the protein. The dipole moment vectors of fibronectin, water and HA quantitatively exhibited similar pattern of orienting themselves parallel to the field direction, with field strength dependent increase in their magnitudes. No significant change has been recorded for radial distribution function of water surrounding fibronectin. Field dependent variation in the salt bridge nets and number of hydrogen bonds between fibronectin and hydroxyapatite were also examined. One of the important results in the context of the cell-material interaction is that the RGD sequence of FN was exposed to solvent side, when the field was applied along a direction outward perpendicular to HA (001) surface. Summarizing, the present study provides quantitative insights into the influence of electric field stimulation on biomolecular interactions involved in fibronectin adsorption on hydroxyapatite surface.

show abstract

Section: Influence Of Electrostatic Interaction Energy On the Adsorptmentioning

confidence: 97%

Section: Introductionmentioning

confidence: 99%

Electric field mediated fibronectin-hydroxyapatite interaction: A molecular insight

Basu¹,

Gorai

Basu³

et al. 2020

Preprint

View full text Add to dashboard Cite

show abstract

“…Amino acids were reported able to take part in the initial nucleation during the formation of amorphous calcium carbonate phase, thus causing changes in the subsequent crystal growth orientation and lattice parameters of the final product [14][15][16][17]. Lysine was found able to change surface structure of HA to get more stable interface via the adsorption of lysine on the (1 0 0) lattice plane of HA [18]. Aspartic acid could adhere to the (1 0 4) lattice plane of calcite to smooth the edges of crystals [19].…”

Section: Introductionmentioning

confidence: 96%

Mineralization on polylactide/gelatin composite nanofibers using simulated body fluid containing amino acid

Guo

Lan

Zhang

et al. 2015

Applied Surface Science

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“…26 Similar adsorption phenomena were recorded in the case of Lys. 22 Apart from these, electrostatic interactions among oppositely charged groups (COO − and Ca 2+ , NH 3 + and PO 4 3− ) also regulate the overall adsorption process. 26 It is quite natural that similar kind of interaction has been observed between whole protein molecules and different HA crystal facets.…”

Section: Introductionmentioning

confidence: 99%

Electric Field-Mediated Fibronectin–Hydroxyapatite Interaction: A Molecular Insight

et al. 2021

View full text Add to dashboard Cite

In experimental research-driven biomaterials science, the influence of different material properties (elastic stiffness, surface energy, etc.) and, to a relatively lesser extent, biophysical stimulation (electric/magnetic) on cell−material interactions has been extensively investigated. Despite the central importance of protein adsorption on cell−material interactions, the quantitative analysis to probe into the role of physicochemical factors in protein adsorption remains largely unexplored in biomaterials science. In recent studies, the critical role of electric field stimulation toward the modulation of cell functionality in implantable biomaterials has been experimentally demonstrated. Given this background, we investigated the influence of external electric field stimulation (upto 1.00 V/nm) on fibronectin (FN) adsorption on a hydroxyapatite (HA) (001) surface at 300 K using the all-atom molecular dynamics (MD) simulation method. FN adsorption was found to be governed by attractive electrostatic interactions, which changed with the electric field strength. Nonmonotonous changes in the structural integrity of FN were recorded with the change in the field strength and direction. This can be attributed to the spatial rearrangement of the positions of local charges and the global structural changes of proteins. The dipole moment vectors of FN, water, and HA quantitatively exhibited a similar pattern of orienting themselves parallel to the field direction, with field strength-dependent increase in their magnitudes. No significant change has been recorded for the radial distribution function of water surrounding FN. Field-dependent variation in the salt bridge nets and the number of hydrogen bonds between FN and HA were also examined. One of the important results in the context of cell−material interaction is that the RGD (Arg-Gly-Asp) sequence of FN was exposed to the solvent side when the field was applied along an outward direction perpendicular to the HA (001) surface. In summary, the present study provides molecular insights into the influence of electric field stimulation on phenomenological interactions involved in FN adsorption on the HA surface.

show abstract

First-principles study of the adsorption of lysine on hydroxyapatite (100) surface

Cited by 41 publications

References 49 publications

Electric field mediated fibronectin-hydroxyapatite interaction: A molecular insight

Electric field mediated fibronectin-hydroxyapatite interaction: A molecular insight

Mineralization on polylactide/gelatin composite nanofibers using simulated body fluid containing amino acid

Electric Field-Mediated Fibronectin–Hydroxyapatite Interaction: A Molecular Insight

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