itcONE11: Simulate an ITC reaction with one to one binding model
In Ritc: Isothermal Titration Calorimetry (ITC) Data Analysis

Description Usage Arguments Value References See Also Examples

The itcONE11 function calculates the heat exchange for each ITC injection with a given reaction system and reaction parameters as input. Here a given reaction system should be two binding partners with known binding affinity and binding enthalpy. The two binding partners should bind to each other according to the one-to-one binding model, although the binding stoichiometry (N) can be adjusted to account for partial inactivity of one binding partner.

1 2	itcONE11(varpar = list(K = 1e+06, DH = -20000, HD = 0.1, N = 0.5), stapar = list(P0 = 0.01, L0 = 0, Asyr = 0.2, V0 = 1.4195), injV0)

varpar

A list of four parameters:

K, The binding constant, in 1/M, as in K=[AB]/[A]/[B];

H, The binding enthalpy, in calories;

HD, The dilution heat for each injection;

N, The stoichiometry, or the fraction of protein being active in ITC cell;

stapar

A list of four parameters:

P0, The initial protein concentration in ITC cell, in mM;

L0, The initial ligand concentration in ITC cell, in mM;

Asyr, The initial ligand concentration in syringe, in mM;

V0, The volume of ITC cell, in ml;

injV0

A vector of injection volumes for each ITC injection, in ul

A vector of heat exchange per mole of injectant for each injection, in cal/mole

Freire, E. 1998 Statistical thermodynamic linkage between conformational and binding equilibria. Adv. Protein Chem 51, 255-279.

Tellinghuisen, J. 2007 Calibration in isothermal titration calorimetry: heat and cell volume from heat of dilution of NaCl(aq). Anal. Biochem 360, 47-55.

fititcdata, XMt_func

a <- list(K = 1e7, DH = -23000, HD = 0.1, N = 0.9);

b <- list(P0 = 0.02, L0 = 0, Asyr = 0.2, V0 = 1.4195);

injv <- rep(10,30);

dh1 <- itcONE11(varpar=a, stapar=b, injV0=injv);