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Related Concept Videos

Calculations of Electric Potential II01:27

Calculations of Electric Potential II

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.
Consider a...
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A neutral atom consists of a positively charged nucleus surrounded by a negatively charged electron cloud. When placed in an external electric field, the external electric force pulls the electrons and nucleus apart, opposite to the intrinsic attraction between the nucleus and the electrons. The opposing forces balance each other with a slight shift between the center of masses of the nucleus and the electron cloud, resulting in a polarized atom. On the other hand, a few molecules, like water,...
Controlled-Potential Coulometry: Electrolytic Methods01:17

Controlled-Potential Coulometry: Electrolytic Methods

Controlled-potential coulometry, also known as potentiostatic coulometry, employs a three-electrode system in which the working electrode's potential is precisely regulated using a potentiostat. Platinum working electrodes are utilized for positive potentials, while mercury pool electrodes are favored for extremely negative potentials. The platinum counter electrode is separated from the analyte using a membrane or salt bridge to avoid interference in the analysis.
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Coulomb's Law01:30

Coulomb's Law

Experiments with electric charges have shown that if two objects each have an electric charge, they exert an electric force on each other. The magnitude of the force is linearly proportional to the net charge on each object and inversely proportional to the square of the distance between them. The direction of the force vector is along the imaginary line joining the two objects and is dictated by the signs of the charges involved.
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The Electrical Double Layer01:30

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In the region where two bulk phases meet, an intricate electric charge distribution arises due to charge transfer, ion adsorption, molecular orientation, and charge distortion. This complex distribution is commonly referred to as the electrical double layer.When a solid electrode interfaces with ions in an electrolyte solution, the speed of electron transfer dictates the rates of oxidation and reduction. The electrode acquires a charge through the escape of atoms into the solution as cations or...
Calculations of Electric Potential I01:15

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Consider a ring of radius R with a uniform charge density λ. What will the electric potential be at point M, which is located on the axis of the ring at a distance x from the center of the ring?
The ring is divided into infinitesimal small arcs such that point M is equidistant from all the arcs. Here, the cylindrical coordinate system is used to calculate the electric potential at point M. A general element of the arc between angles θ and θ + dθ is of the length Rdθ and has a charge of λRdθ.

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Related Experiment Video

Updated: May 15, 2026

Finite Element Modelling of a Cellular Electric Microenvironment
08:23

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Published on: May 18, 2021

A numerically stable restrained electrostatic potential charge fitting method.

Juan Zeng1, LiLi Duan, John Z H Zhang

  • 1Center for Laser and Computational Biophysics, State Key Laboratory of Precision Spectroscopy, Department of Physics and Institute of Theoretical and Computational Science, East China Normal University, Shanghai 200062, China.

Journal of Computational Chemistry
|January 3, 2013
PubMed
Summary
This summary is machine-generated.

We developed a stable electrostatic potential (ESP)-based charge fitting method for proteins. This approach improves atomic charge calculations in molecular simulations by fixing dominant charges and fitting residual ones.

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Area of Science:

  • Computational Chemistry
  • Molecular Modeling
  • Biophysics

Background:

  • Accurate partial atomic charges are crucial for molecular simulations.
  • Existing charge fitting methods can suffer from numerical instability and ill-conditioning.
  • Quantum mechanical (QM) properties are often mapped to partial atomic charges for use in molecular mechanical (MM) force fields.

Purpose of the Study:

  • To develop a numerically stable and robust restrained electrostatic potential (ESP)-based charge fitting method for proteins.
  • To improve the accuracy of partial atomic charge assignment in biomolecular simulations.
  • To address the challenges of ill-conditioning in charge fitting procedures.

Main Methods:

  • A novel restrained ESP-based charge fitting method was proposed.
  • Atomic charges are decomposed into a dominant fixed part (e.g., AMBER charge) and a smaller residual fitted part.
  • Nonuniform weighting factors, dependent on the dominant charge, are applied.
  • The method involves fitting to residual ESP on grid points around the molecule.

Main Results:

  • The proposed method demonstrates enhanced numerical stability compared to traditional approaches.
  • Ill-conditioning issues are significantly alleviated due to the charge decomposition strategy.
  • The method provides accurate and reliable partial atomic charges for protein systems.
  • The approach is suitable for applications in QM/MM simulations.

Conclusions:

  • The developed restrained ESP-based charge fitting method offers a stable and effective way to determine partial atomic charges for proteins.
  • This method enhances the reliability of charge assignment in biomolecular simulations, particularly within QM/MM frameworks.
  • The charge decomposition approach mitigates numerical instabilities, leading to more robust calculations.