title: Influence of Solvent in Controlling Peptide-Surface Interactions.
abstract: Protein binding to surfaces is an important phenomenon in biology and in modern technological applications. Extensive experimental and theoretical research has been focused in recent years on revealing the factors that govern binding affinity to surfaces. Theoretical studies mainly focus on examining the contribution of the individual amino acids or, alternatively, the binding potential energies of the full peptide, which are unable to capture entropic contributions and neglect the dynamic nature of the system. We present here a methodology that involves the combination of nonequilibrium dynamics simulations with strategic mutation of polar residues to reveal the different factors governing the binding free energy of a peptide to a surface. Using a gold-binding peptide as an example, we show that relative binding free energies are a consequence of the balance between strong interactions of the peptide with the surface and the ability for the bulk solvent to stabilize the peptide.
authors.affiliation: WestCHEM, Department of Pure and Applied Chemistry, University of Strathclyde , 295 Cathedral Street, Glasgow G1 1XL, United Kingdom.
authors.forename: Daniel A
authors.initials: DA
authors.lastname: Cannon
authors.affiliation: Department of Materials Engineering and the Ilze Katz Institute for Nanoscale Science and Technology, Ben-Gurion University of the Negev , Beer-Sheva, Israel.
authors.forename: Nurit
authors.initials: N
authors.lastname: Ashkenasy
authors.affiliation: WestCHEM, Department of Pure and Applied Chemistry, University of Strathclyde , 295 Cathedral Street, Glasgow G1 1XL, United Kingdom.
authors.forename: Tell
authors.initials: T
authors.lastname: Tuttle
mesh_terms: D000595:Amino Acid Sequence; D019277:Entropy; D056004:Molecular Dynamics Simulation; D008969:Molecular Sequence Data; D010455:Peptides / Q000737:chemistry*; D012997:Solvents / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D010455:Peptides; D012997:Solvents
keywords: binding free energy; peptide-surface; solvent stabilization; steered molecular dynamics; surface binding