Explicit formulation of titration models for isothermal titration calorimetry

Analytical Biochemistry
Gregory M K Poon

Abstract

Isothermal titration calorimetry (ITC) produces a differential heat signal with respect to the total titrant concentration. This feature gives ITC excellent sensitivity for studying the thermodynamics of complex biomolecular interactions in solution. Currently, numerical methods for data fitting are based primarily on indirect approaches rooted in the usual practice of formulating biochemical models in terms of integrated variables. Here, a direct approach is presented wherein ITC models are formulated and solved as numerical initial value problems for data fitting and simulation purposes. To do so, the ITC signal is cast explicitly as a first-order ordinary differential equation (ODE) with total titrant concentration as independent variable and the concentration of a bound or free ligand species as dependent variable. This approach was applied to four ligand-receptor binding and homotropic dissociation models. Qualitative analysis of the explicit ODEs offers insights into the behavior of the models that would be inaccessible to indirect methods of analysis. Numerical ODEs are also highly compatible with regression analysis. Since solutions to numerical initial value problems are straightforward to implement on common computing...Continue Reading

Citations

Feb 19, 2016·The Journal of Physical Chemistry. B·Isaac Herrera, Mitchell A Winnik
Jan 4, 2012·Journal of Molecular Recognition : JMR·Rajesh GhaiBrett M Collins
Mar 17, 2012·The Journal of Pharmacy and Pharmacology·Ajit S NarangSherif Badawy
Aug 10, 2017·The Journal of Biological Chemistry·Shingo EsakiGregory M K Poon
Jun 12, 2014·Physical Chemistry Chemical Physics : PCCP·Predrag V PetrovićJean-Pierre Djukic
Jul 12, 2013·The Journal of Physical Chemistry. B·Isaac Herrera, Mitchell A Winnik
Jul 11, 2013·The Journal of Physical Chemistry. B·Ioan Turcu, Mihaela Mic

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