Adsorption of fibronectin fragment on surfaces using fully atomistic molecular dynamics simulations

Evangelos Liamas, Karina Kubiak-Ossowska, Richard A. Black, Owen R.T. Thomas, Zhenyu J. Zhang, Paul A. Mulheran

Research output: Contribution to journalArticle

3 Citations (Scopus)

Abstract

The effect of surface chemistry on the adsorption characteristics of a fibronectin fragment (FNIII8⁻10) was investigated using fully atomistic molecular dynamics simulations. Model surfaces were constructed to replicate self-assembled monolayers terminated with methyl, hydroxyl, amine, and carboxyl moieties. It was found that adsorption of FNIII8⁻10 on charged surfaces is rapid, specific, and driven by electrostatic interactions, and that the anchoring residues are either polar uncharged or of opposing charge to that of the targeted surfaces. On charged surfaces the presence of a strongly bound layer of water molecules and ions hinders FNIII8⁻10 adsorption. In contrast, adsorption kinetics on uncharged surfaces are slow and non-specific, as they are driven by van der Waals interactions, and the anchoring residues are polar uncharged. Due to existence of a positively charged area around its cell-binding region, FNIII8⁻10 is available for subsequent cell binding when adsorbed on a positively charged surface, but not when adsorbed on a negatively charged surface. On uncharged surfaces, the availability of the fibronectin fragment's cell-binding region is not clearly distinguished because adsorption is much less specific.

LanguageEnglish
Article number3321
Number of pages18
JournalInternational Journal of Molecular Sciences
Volume19
Issue number11
DOIs
Publication statusPublished - 25 Oct 2018

Fingerprint

Molecular Dynamics Simulation
Fibronectins
Adsorption
Molecular dynamics
fragments
molecular dynamics
adsorption
Computer simulation
simulation
Static Electricity
Hydroxyl Radical
Amines
cells
Ions
Self assembled monolayers
Coulomb interactions
Surface chemistry
Water
availability
amines

Keywords

  • explicit solvent
  • NAMD
  • protein adsorption
  • SAMs
  • self-assembled monolayers

Cite this

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title = "Adsorption of fibronectin fragment on surfaces using fully atomistic molecular dynamics simulations",
abstract = "The effect of surface chemistry on the adsorption characteristics of a fibronectin fragment (FNIII8⁻10) was investigated using fully atomistic molecular dynamics simulations. Model surfaces were constructed to replicate self-assembled monolayers terminated with methyl, hydroxyl, amine, and carboxyl moieties. It was found that adsorption of FNIII8⁻10 on charged surfaces is rapid, specific, and driven by electrostatic interactions, and that the anchoring residues are either polar uncharged or of opposing charge to that of the targeted surfaces. On charged surfaces the presence of a strongly bound layer of water molecules and ions hinders FNIII8⁻10 adsorption. In contrast, adsorption kinetics on uncharged surfaces are slow and non-specific, as they are driven by van der Waals interactions, and the anchoring residues are polar uncharged. Due to existence of a positively charged area around its cell-binding region, FNIII8⁻10 is available for subsequent cell binding when adsorbed on a positively charged surface, but not when adsorbed on a negatively charged surface. On uncharged surfaces, the availability of the fibronectin fragment's cell-binding region is not clearly distinguished because adsorption is much less specific.",
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Adsorption of fibronectin fragment on surfaces using fully atomistic molecular dynamics simulations. / Liamas, Evangelos; Kubiak-Ossowska, Karina; Black, Richard A.; Thomas, Owen R.T.; Zhang, Zhenyu J.; Mulheran, Paul A.

In: International Journal of Molecular Sciences, Vol. 19, No. 11, 3321, 25.10.2018.

Research output: Contribution to journalArticle

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AU - Liamas, Evangelos

AU - Kubiak-Ossowska, Karina

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AU - Zhang, Zhenyu J.

AU - Mulheran, Paul A.

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AB - The effect of surface chemistry on the adsorption characteristics of a fibronectin fragment (FNIII8⁻10) was investigated using fully atomistic molecular dynamics simulations. Model surfaces were constructed to replicate self-assembled monolayers terminated with methyl, hydroxyl, amine, and carboxyl moieties. It was found that adsorption of FNIII8⁻10 on charged surfaces is rapid, specific, and driven by electrostatic interactions, and that the anchoring residues are either polar uncharged or of opposing charge to that of the targeted surfaces. On charged surfaces the presence of a strongly bound layer of water molecules and ions hinders FNIII8⁻10 adsorption. In contrast, adsorption kinetics on uncharged surfaces are slow and non-specific, as they are driven by van der Waals interactions, and the anchoring residues are polar uncharged. Due to existence of a positively charged area around its cell-binding region, FNIII8⁻10 is available for subsequent cell binding when adsorbed on a positively charged surface, but not when adsorbed on a negatively charged surface. On uncharged surfaces, the availability of the fibronectin fragment's cell-binding region is not clearly distinguished because adsorption is much less specific.

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