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Calculations of Electric Potential II

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An electric dipole is a system of two equal but opposite charges, separated by a fixed distance. This system is used to model many real-world systems, including atomic and molecular interactions. One of these systems is the water molecule, but only under certain circumstances. These circumstances are met inside a microwave oven, where electric fields with alternating directions make the water molecules change orientation. This vibration is equivalent to heat at the molecular level.
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The Electrical Double Layer

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The electrode interacts with ions in the electrolyte solution at its interface. The rate of oxidation and reduction depends on the speed at which electrons can transfer through this interface. As ions attach to or leave the electrode surface, the electrode acquires a charge, and an electrical potential forms across the interface, making the process more difficult to reach equilibrium. The charge on the electrode affects the local ion concentrations in the solution, though thermal motion...

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Related Experiment Video

Updated: Jul 5, 2026

Finite Element Modelling of a Cellular Electric Microenvironment

Finite Element Modelling of a Cellular Electric Microenvironment

Published on: May 18, 2021

Using DelPhi to compute electrostatic potentials and assess their contribution to interactions.

Assaf Oron¹, Haim Wolfson, Kannan Gunasekaran

¹Tel Aviv University, Tel Aviv, Israel.

Current Protocols in Bioinformatics

|April 23, 2008

Summary

This summary is machine-generated.

This study details a computational method for estimating electrostatic energy in biological molecules. It uses continuum electrostatics and the Poisson-Boltzmann equation to calculate electrostatic contributions, aiding in understanding molecular structure and function.

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Area of Science:

Biophysics
Computational Biology
Structural Biology

Background:

Electrostatic interactions are crucial for biological molecule structure and function.
Accurate quantitative estimation of electrostatic energy requires sophisticated computational models.
Macromolecular environments are heterogeneous, posing challenges for computational analysis.

Purpose of the Study:

To provide a protocol for calculating electrostatic energy contributions in biological molecules.
To elaborate on the continuum electrostatics method for electrostatic energy estimation.
To demonstrate the use of the DelPhi program for these calculations.

Main Methods:

Solving the Poisson-Boltzmann (PB) equation numerically.
Treating the solute with a homogenous dielectric constant.
Utilizing three-dimensional molecular structures from experimental or modeling data.
Employing the DelPhi software for electrostatic free energy estimation.

Main Results:

The protocol enables the illustration of electrostatic potential maps.
It allows for the estimation of electrostatic free energy contributions.
The method provides quantitative insights into electrostatic interactions, albeit with limitations in accuracy.

Conclusions:

Continuum electrostatics, particularly the Poisson-Boltzmann equation, offers a viable method for estimating electrostatic contributions.
The DelPhi program is a practical tool for such calculations.
While providing valuable insights, the accuracy of the method is constrained by its approximations.