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The kinetic parameters of the binding interactions were calculated from the sensorgrams by nonlinear curve fitting using BIAEVALUATION software (BIAcore).
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In order to explain excellent extraction of the polar pesticides in the studied aqueous biphasic systems, molecular dynamics was applied and the binding energies and non-covalent interactions were calculated.
The app Kd values for Cyr61/VTNC or Cyr61/SMTB 1–44 interactions were calculated by nonlinear regression analysis of the binding data according to the Langmuir isotherm equation using GraphPad Prism 5.0 (GraphPad Software, Inc., San Diego, CA, USA).
Electrostatic interactions were calculated by employing the particle mesh Ewald (PME) method.
Long-range electrostatic interactions were calculated using the particle-mesh Ewald method59.
The long-range electrostatic interactions were calculated with the Particle-Particle Particle-Mesh method46.
Coulombic interactions were calculated as for the minimization protocol.
Also, models with interactions were calculated.
The KD of the interaction was calculated to be 7.3 µM±1.5 µM by analysis of the equilibrium binding data from two separate experiments (shown in Fig. 4B) using the Langmuir binding model.
The interaction is calculated by the perturbation method.
The hydrophobic interaction is calculated by Ligplot.
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