@article {4484,
title = {Monte Carlo simulation of error propagation in the determination of binding constants from rectangular hyperbolae. 2. Effect of the maximum-response range},
journal = {Journal of Physical Chemistry A},
volume = {103},
number = {1},
year = {1999},
note = {ISI Document Delivery No.: 174NXTimes Cited: 29Cited Reference Count: 55},
month = {Jan},
pages = {197-202},
type = {Article},
abstract = {Many processes dictated by chemical equilibria can be described by rectangular hyperbolae. Fitting chemical responses to rectangular hyperbolas also allows the binding constants for these equilibria to be estimated. Unfortunately, the propagation of error through the different methods of estimating the binding constants is not well understood. Monte Carlo simulations are used to assess the accuracy and precision of binding constants estimated using a nonlinear regression method and three linear plotting methods. The effect of the difference between the physical response of the uncomplexed substrate and the response of the substrate-ligand complex (i.e., the maximum-response range) was demonstrated using errors typical for a capillary electrophoresis system. It was shown that binding constant estimates obtained using nonlinear regression were more accurate and more precise than estimates from when the other regression methods were used, especially when the maximum-response range was small. The precision of the nonlinear regression method correlated well with the curvature of the binding isotherm. To obtain a precise estimate for the binding constant, the maximum-response range needed to be much larger (over 70 times larger for the conditions used in this experiment) than the error present in individual data points.},
keywords = {capillary electrophoresis, CHIRAL SEPARATION, COMPLEXATION MODEL, CONCENTRATION-DEPENDENT TRANSPORT, dynamic, ELIMINATION PROCESSES, MICHAELIS-MENTEN PARAMETERS, MIGRATION BEHAVIOR, QUANTITATIVE DESCRIPTION, THERMODYNAMIC PARAMETERS, TIOCONAZOLE ENANTIOMERS},
isbn = {1089-5639},
url = {://000079042200026},
author = {Bowser, M. T. and Chen, D. D. Y.}
}
@article {4203,
title = {Monte Carlo simulation of error propagation in the determination of binding constants from rectangular hyperbolae. 1. Ligand concentration range and binding constant},
journal = {Journal of Physical Chemistry A},
volume = {102},
number = {41},
year = {1998},
note = {ISI Document Delivery No.: 132EFTimes Cited: 36Cited Reference Count: 50},
month = {Oct},
pages = {8063-8071},
type = {Article},
abstract = {Rectangular hyperbolae have been used both to estimate equilibrium constants and to describe chemical processes dictated by equilibria. The propagation of error from the experimental measurements to the estimated constants, however, has not been well understood. In this paper, simulated experiments are used in a Monte Carlo analysis to compare the distributions of binding constants estimated by various calculation methods under different experimental conditions. The necessity of matching the range of additive (ligand) concentrations to the binding constant of the chemical interaction is demonstrated. It is shown that the relative error in the binding constant estimate is lower when the additive concentrations cover the central to upper portion of the binding isotherm (i.e., where the fraction of analyte complexed is above 0.5). The difference in the slope of the binding isotherm at the lowest and highest additive concentration used for the measurements is a good indicator of the reliability of the binding constant estimated under a specific set of conditions.},
keywords = {1-1 MOLECULAR-COMPLEXES, ASSOCIATION CONSTANTS, capillary electrophoresis, COMPLEXATION MODEL, CONCENTRATION-DEPENDENT TRANSPORT, dynamic, MICHAELIS-MENTEN PARAMETERS, MIGRATION BEHAVIOR, QUANTITATIVE DESCRIPTION, SPECTROPHOTOMETRIC DATA, TIOCONAZOLE ENANTIOMERS},
isbn = {1089-5639},
url = {://000076616800026},
author = {Bowser, M. T. and Chen, D. D. Y.}
}