Adsorption of Fibronectin Fragment on Surfaces Using Fully Atomistic Molecular Dynamics Simulations. 2018

Evangelos Liamas, and Karina Kubiak-Ossowska, and Richard A Black, and Owen R T Thomas, and Zhenyu J Zhang, and Paul A Mulheran
School Chemical Engineering, University of Birmingham, Edgbaston, Birmingham B15 2TT, UK. e.liamas@leeds.ac.uk.

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.

UI MeSH Term Description Entries
D007700 Kinetics The rate dynamics in chemical or physical systems.
D011485 Protein Binding The process in which substances, either endogenous or exogenous, bind to proteins, peptides, enzymes, protein precursors, or allied compounds. Specific protein-binding measures are often used as assays in diagnostic assessments. Plasma Protein Binding Capacity,Binding, Protein
D005353 Fibronectins Glycoproteins found on the surfaces of cells, particularly in fibrillar structures. The proteins are lost or reduced when these cells undergo viral or chemical transformation. They are highly susceptible to proteolysis and are substrates for activated blood coagulation factor VIII. The forms present in plasma are called cold-insoluble globulins. Cold-Insoluble Globulins,LETS Proteins,Fibronectin,Opsonic Glycoprotein,Opsonic alpha(2)SB Glycoprotein,alpha 2-Surface Binding Glycoprotein,Cold Insoluble Globulins,Globulins, Cold-Insoluble,Glycoprotein, Opsonic,Proteins, LETS,alpha 2 Surface Binding Glycoprotein
D000327 Adsorption The adhesion of gases, liquids, or dissolved solids onto a surface. It includes adsorptive phenomena of bacteria and viruses onto surfaces as well. ABSORPTION into the substance may follow but not necessarily. Adsorptions
D017433 Protein Structure, Secondary The level of protein structure in which regular hydrogen-bond interactions within contiguous stretches of polypeptide chain give rise to ALPHA-HELICES; BETA-STRANDS (which align to form BETA-SHEETS), or other types of coils. This is the first folding level of protein conformation. Secondary Protein Structure,Protein Structures, Secondary,Secondary Protein Structures,Structure, Secondary Protein,Structures, Secondary Protein
D017434 Protein Structure, Tertiary The level of protein structure in which combinations of secondary protein structures (ALPHA HELICES; BETA SHEETS; loop regions, and AMINO ACID MOTIFS) pack together to form folded shapes. Disulfide bridges between cysteines in two different parts of the polypeptide chain along with other interactions between the chains play a role in the formation and stabilization of tertiary structure. Tertiary Protein Structure,Protein Structures, Tertiary,Tertiary Protein Structures
D055672 Static Electricity The accumulation of an electric charge on a object Electrostatic,Electrostatics,Static Charge,Charge, Static,Charges, Static,Electricity, Static,Static Charges
D056004 Molecular Dynamics Simulation A computer simulation developed to study the motion of molecules over a period of time. Molecular Dynamics Simulations,Molecular Dynamics,Dynamic, Molecular,Dynamics Simulation, Molecular,Dynamics Simulations, Molecular,Dynamics, Molecular,Molecular Dynamic,Simulation, Molecular Dynamics,Simulations, Molecular Dynamics
D057927 Hydrophobic and Hydrophilic Interactions The thermodynamic interaction between a substance and WATER. Hydrophilic Interactions,Hydrophilic and Hydrophobic Interactions,Hydrophilicity,Hydrophobic Interactions,Hydrophobicity,Hydrophilic Interaction,Hydrophilicities,Hydrophobic Interaction,Hydrophobicities,Interaction, Hydrophilic,Interaction, Hydrophobic,Interactions, Hydrophilic,Interactions, Hydrophobic

Related Publications

Evangelos Liamas, and Karina Kubiak-Ossowska, and Richard A Black, and Owen R T Thomas, and Zhenyu J Zhang, and Paul A Mulheran
August 2014, The journal of physical chemistry. B,
Evangelos Liamas, and Karina Kubiak-Ossowska, and Richard A Black, and Owen R T Thomas, and Zhenyu J Zhang, and Paul A Mulheran
June 2007, Langmuir : the ACS journal of surfaces and colloids,
Evangelos Liamas, and Karina Kubiak-Ossowska, and Richard A Black, and Owen R T Thomas, and Zhenyu J Zhang, and Paul A Mulheran
May 2011, Langmuir : the ACS journal of surfaces and colloids,
Evangelos Liamas, and Karina Kubiak-Ossowska, and Richard A Black, and Owen R T Thomas, and Zhenyu J Zhang, and Paul A Mulheran
September 2004, Philosophical transactions. Series A, Mathematical, physical, and engineering sciences,
Evangelos Liamas, and Karina Kubiak-Ossowska, and Richard A Black, and Owen R T Thomas, and Zhenyu J Zhang, and Paul A Mulheran
January 2016, Langmuir : the ACS journal of surfaces and colloids,
Evangelos Liamas, and Karina Kubiak-Ossowska, and Richard A Black, and Owen R T Thomas, and Zhenyu J Zhang, and Paul A Mulheran
April 2012, Journal of materials science. Materials in medicine,
Evangelos Liamas, and Karina Kubiak-Ossowska, and Richard A Black, and Owen R T Thomas, and Zhenyu J Zhang, and Paul A Mulheran
May 2010, Chemphyschem : a European journal of chemical physics and physical chemistry,
Evangelos Liamas, and Karina Kubiak-Ossowska, and Richard A Black, and Owen R T Thomas, and Zhenyu J Zhang, and Paul A Mulheran
May 2022, Journal of molecular graphics & modelling,
Evangelos Liamas, and Karina Kubiak-Ossowska, and Richard A Black, and Owen R T Thomas, and Zhenyu J Zhang, and Paul A Mulheran
August 2010, The journal of physical chemistry. B,
Evangelos Liamas, and Karina Kubiak-Ossowska, and Richard A Black, and Owen R T Thomas, and Zhenyu J Zhang, and Paul A Mulheran
February 2011, The journal of physical chemistry. B,
Copied contents to your clipboard!