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

05 June 2023, Version 3
This content is a preprint and has not undergone peer review at the time of posting.

Abstract

We briefly formulate a derivation of the multivalent equilibrium model to give an alternative option. This would take a minor assumption given a hypothetical host-guest complex with a vertical plane of symmetry. From these works, we carefully take a look at three cases of cooperativity factors given three different concentrations. 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.

Keywords

Simulation
Supramolecular
titration
binding

Supplementary materials

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Description
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Supplementary Information
Description
The Newton-Raphson method for titration simulation.
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Supplementary weblinks

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