title: The role of chemistry and pH of solid surfaces for specific adsorption of biomolecules in solution--accurate computational models and experiment.
abstract: Adsorption of biomolecules and polymers to inorganic nanostructures plays a major role in the design of novel materials and therapeutics. The behavior of flexible molecules on solid surfaces at a scale of 1-1000 nm remains difficult and expensive to monitor using current laboratory techniques, while playing a critical role in energy conversion and composite materials as well as in understanding the origin of diseases. Approaches to implement key surface features and pH in molecular models of solids are explained, and distinct mechanisms of peptide recognition on metal nanostructures, silica and apatite surfaces in solution are described as illustrative examples. The influence of surface energies, specific surface features and protonation states on the structure of aqueous interfaces and selective biomolecular adsorption is found to be critical, comparable to the well-known influence of the charge state and pH of proteins and surfactants on their conformations and assembly. The representation of such details in molecular models according to experimental data and available chemical knowledge enables accurate simulations of unknown complex interfaces in atomic resolution in quantitative agreement with independent experimental measurements. In this context, the benefits of a uniform force field for all material classes and of a mineral surface structure database are discussed.
authors.affiliation: Department of Polymer Engineering, University of Akron, Akron, OH 44325, USA.
authors.forename: Hendrik
authors.initials: H
authors.lastname: Heinz
mesh_terms: D050071:Bone Density Conservation Agents / Q000737:chemistry; D003198:Computer Simulation; D004164:Diphosphonates / Q000737:chemistry; D017886:Durapatite / Q000737:chemistry; D006801:Humans; D006863:Hydrogen-Ion Concentration; D008670:Metals / Q000737:chemistry*; D008962:Models, Theoretical; D015394:Molecular Structure; D049329:Nanostructures / Q000737:chemistry; D000077268:Pamidronate; D010446:Peptide Fragments / Q000737:chemistry*; D011108:Polymers / Q000737:chemistry; D012822:Silicon Dioxide / Q000737:chemistry*; D013499:Surface Properties; D013501:Surface-Active Agents / Q000737:chemistry
chemical_list: D050071:Bone Density Conservation Agents; D004164:Diphosphonates; D008670:Metals; D010446:Peptide Fragments; D011108:Polymers; D013501:Surface-Active Agents; D012822:Silicon Dioxide; D017886:Durapatite; D000077268:Pamidronate