title: Molecular modeling of enzyme attachment on AFM probes.
abstract: The immobilization of enzymes on atomic force microscope tip (AFM tip) surface is a crucial step in the development of nanobiosensors to be used in detection process. In this work, an atomistic modeling of the attachment of the acetyl coenzyme A carboxylase (ACC enzyme) on a functionalized AFM tip surface is proposed. Using electrostatic considerations, suitable enzyme-surface orientations with the active sites of the ACC enzyme available for interactions with bulk molecules were found. A 50 ns molecular dynamics trajectory in aqueous solution was obtained and surface contact area, hydrogen bonding and protein stability were analyzed. The enzyme-surface model proposed here with minor adjustment can be applied to study antigen-antibody interactions as well as enzyme immobilization on silica for chromatography applications.
authors.affiliation: Chemistry Department, Federal University of São Carlos, 13565-905 São Carlos, SP, Brazil. Electronic address: guedmuller@gmail.com.
authors.forename: Guedmiller S
authors.initials: GS
authors.lastname: Oliveira
authors.forename: Fabio L
authors.initials: FL
authors.lastname: Leite
authors.forename: Adriano M
authors.initials: AM
authors.lastname: Amarante
authors.forename: Eduardo F
authors.initials: EF
authors.lastname: Franca
authors.forename: Richard A
authors.initials: RA
authors.lastname: Cunha
authors.forename: James M
authors.initials: JM
authors.lastname: Briggs
authors.forename: Luiz C G
authors.initials: LC
authors.lastname: Freitas
mesh_terms: D020134:Catalytic Domain; D004798:Enzymes / Q000737:chemistry* / Q000378:metabolism; D006860:Hydrogen Bonding; D018625:Microscopy, Atomic Force; D008958:Models, Molecular; D056004:Molecular Dynamics Simulation; D015394:Molecular Structure; D011485:Protein Binding; D011487:Protein Conformation; D055672:Static Electricity; D013499:Surface Properties
chemical_list: D004798:Enzymes
keywords: Atomic force microscope tip; Computational simulation; Enzyme; Force field parameters; Immobilization; Model