title: Analysis of protein binding to receptor-doped lipid monolayers by Monte Carlo simulation.
abstract: This paper presents a Monte Carlo simulation (MCS) method for estimating the parameters that characterize ligand-receptor binding directly from experimentally derived binding isotherms. Binding parameters are estimated by incorporating an MCS algorithm for ligand binding to a two-dimensional receptor array into a nonlinear regression program. The MCS method was tested by analyzing experimental isotherms of avidin binding to biotinylated lipid in Langmuir-Blodgett (LB) monolayers. The MCS-derived cooperativity coefficients and intrinsic association constants for avidin-biotin binding to LB films are correlated strongly (R2 > 0.93) with the binding parameters determined from the same experimental data by a thermodynamic equilibrium binding model (Zhao et al. 1993. Langmuir. 9:3166-3173). This result shows MCS to be an accurate and potentially more versatile method for characterizing biomolecular interactions at surfaces.
authors.affiliation: Department of Biomedical Engineering, Duke University, Durham, North Carolina 27708.
authors.forename: S
authors.initials: S
authors.lastname: Zhao
authors.forename: W M
authors.initials: WM
authors.lastname: Reichert
mesh_terms: D000465:Algorithms; D001360:Avidin / Q000031:analogs & derivatives / Q000737:chemistry / Q000378:metabolism; D055592:Biophysical Phenomena; D001703:Biophysics; D016650:Fluorescein-5-isothiocyanate / Q000031:analogs & derivatives / Q000737:chemistry / Q000378:metabolism; D066298:In Vitro Techniques; D050356:Lipid Metabolism; D008055:Lipids / Q000737:chemistry; D008954:Models, Biological; D009010:Monte Carlo Method; D010714:Phosphatidylethanolamines / Q000737:chemistry / Q000378:metabolism; D011485:Protein Binding; D011956:Receptors, Cell Surface / Q000737:chemistry / Q000378:metabolism*; D013816:Thermodynamics
chemical_list: D008055:Lipids; D010714:Phosphatidylethanolamines; D011956:Receptors, Cell Surface; C036963:fluorescein isothiocyante avidin; D001360:Avidin; C007510:1,2-dipalmitoyl-3-phosphatidylethanolamine; D016650:Fluorescein-5-isothiocyanate