Simulation using Newton-Raphson Method for a Hypothetical Divalent Complex with a Vertical Plane of Symmetry

05 June 2023, Version 4
This content is a preprint and has not undergone peer review at the time of posting.


We briefly formulate a derivation of the multivalent equilibrium model for the purpose of giving an alternative option. And, we carefully take a look at three cases of cooperativity factors given three different concentrations. This would take a minor assumption given a hypothetical host-guest complex with a vertical plane of symmetry. But we hope it could help the researchers who evaluate binding constant and stoichiometry. Also we considered an intuition for Job plots frequently used in supramolecular host-guest chemistry. All simulations using Newton-Raphson method were conducted in simple Python codes.



Supplementary materials

Supplementary Information
The Newton-Raphson method for titration simulation.

Supplementary weblinks


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