title: Models for biomedical interfaces: a computational study of quinone-functionalized amorphous silica surface features.
abstract: A density functional theory (PBE functional) investigation is carried out, in which a model of an amorphous silica surface is functionalized by ortho-benzoquinone. Surface functionalization with catechol and quinone-based compounds is relevant in biomedical fields, from prosthetic implants to dentistry, to develop multifunctional coatings with antimicrobial properties. The present study provides atomistic information on the specific interactions between the functionalizing agent and the silanol groups at the silica surface. The distinct configurations of the functional groups, the hydrogen bond pattern, the role of dispersion forces and the simulated IR spectra provide detailed insight into the features of this model surface coating. Ab initio molecular dynamics gives further insights into the mobility of the functionalizing groups. As a final step, we studied the condensation reaction with allylamine, via Schiff base formation, to ground subsequent simulations on condensation with model peptides of antimicrobial activity.
authors.affiliation: Dipartimento di Chimica and NIS - Nanostructured Interfaces and Surfaces - Centre, Università degli Studi di Torino, via P. Giuria 7, 10125, Torino, Italy. marta.corno@unito.it.
authors.forename: Marta
authors.identifier: http://orcid.org/0000-0001-7248-2705
authors.initials: M
authors.lastname: Corno
authors.affiliation: Faculty of Production Engineering and Bremen Center for Computational Materials Science, University of Bremen, Am Fallturm 1, 28359, Bremen, Germany.
authors.forename: Massimo
authors.identifier: http://orcid.org/0000-0001-8522-9047
authors.initials: M
authors.lastname: Delle Piane
authors.affiliation: Luxembourg Institute of Science and Technology (LIST), Materials Research and Technology Department (MRT), 5, avenue des Hauts-Fourneaux, L-4362 Esch/Alzette, Luxembourg.
authors.forename: Patrick
authors.initials: P
authors.lastname: Choquet
authors.affiliation: Dipartimento di Chimica and NIS - Nanostructured Interfaces and Surfaces - Centre, Università degli Studi di Torino, via P. Giuria 7, 10125, Torino, Italy. marta.corno@unito.it.
authors.forename: Piero
authors.identifier: http://orcid.org/0000-0001-8886-9832
authors.initials: P
authors.lastname: Ugliengo
mesh_terms: D023181:Antimicrobial Cationic Peptides / Q000737:chemistry; D006860:Hydrogen Bonding; D056004:Molecular Dynamics Simulation; D011809:Quinones / Q000737:chemistry*; D012545:Schiff Bases / Q000737:chemistry; D012822:Silicon Dioxide / Q000737:chemistry*; D013055:Spectrophotometry, Infrared; D013499:Surface Properties; D013816:Thermodynamics
chemical_list: D023181:Antimicrobial Cationic Peptides; D011809:Quinones; D012545:Schiff Bases; D012822:Silicon Dioxide