title: Computer simulation of polypeptide adsorption on model biomaterials.
abstract: When biomaterials are inserted in a biological environment, for instance in a body implant, proteins do quickly adsorb on the exposed surface. Such process is of fundamental importance, since it directs the subsequent cell adhesion. Here we review recent advances in this field obtained with molecular simulations. While coarse-grained models can provide important general results, as it has long been recognized in polymer science, the hierarchical structure of a very complex copolymer such as a protein, together with the nature of the biomaterial surface suggest that atomistic models are better suited to investigate these phenomena. Thus, after briefly mentioning some common features of coarse-grained and atomistic force fields, we first discuss early theoretical and coarse-grained simulation results about protein adsorption, and then we highlight the main results recently obtained by us with atomistic models. In particular, we discuss some conformational and energetic aspects of the adsorption of protein fragments with different secondary structure on surfaces of different wettability, including hydrophobic graphite and hydrophilic poly(vinylalcohol). We also consider other features, such as the simulation of the materials wettability, the hydration of the adsorbed fragments, their kinetics of spreading, and the sequential adsorption of two protein fragments on top of each other, highlighting the results of general interest.
authors.affiliation: Dipartimento di Chimica, Materiali e Ingegneria Chimica G. Natta, Politecnico, via L. Mancinelli 7, 20131, Milano, Italy. Fabio.Ganazzoli@polimi.it
authors.forename: Fabio
authors.initials: F
authors.lastname: Ganazzoli
authors.forename: Giuseppina
authors.initials: G
authors.lastname: Raffaini
mesh_terms: D000327:Adsorption; D001665:Binding Sites; D020099:Coated Materials, Biocompatible / Q000032:analysis / Q000737:chemistry*; D003198:Computer Simulation; D003460:Crystallization / Q000379:methods*; D008956:Models, Chemical; D008958:Models, Molecular; D010455:Peptides / Q000032:analysis / Q000737:chemistry*; D011485:Protein Binding; D011487:Protein Conformation; D013499:Surface Properties
chemical_list: D020099:Coated Materials, Biocompatible; D010455:Peptides