Jove
Visualize
Contact Us
JoVE
x logofacebook logolinkedin logoyoutube logo
ABOUT JoVE
OverviewLeadershipBlogJoVE Help Center
AUTHORS
Publishing ProcessEditorial BoardScope & PoliciesPeer ReviewFAQSubmit
LIBRARIANS
TestimonialsSubscriptionsAccessResourcesLibrary Advisory BoardFAQ
RESEARCH
JoVE JournalMethods CollectionsJoVE Encyclopedia of ExperimentsArchive
EDUCATION
JoVE CoreJoVE BusinessJoVE Science EducationJoVE Lab ManualFaculty Resource CenterFaculty Site
Terms & Conditions of Use
Privacy Policy
Policies

Related Concept Videos

Potential Due to a Polarized Object01:29

Potential Due to a Polarized Object

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,...
Dielectric Polarization in a Capacitor01:31

Dielectric Polarization in a Capacitor

The presence of a dielectric medium in a capacitor not only changes the voltage and capacitance but also affects the electric field. In general, dielectrics can be of two types: polar and nonpolar. In a polar dielectric, the positive and negative charges in the molecules are separated by a distance and hence have a permanent dipole moment. In contrast, no such charge separation exists in a nonpolar dielectric, however the nonpolar molecules get polarized in the presence of an external electric...
Induced Electric Dipoles01:28

Induced Electric Dipoles

A permanent electric dipole orients itself along an external electric field. This rotation can be quantified by defining the potential energy because the external torque does work in rotating it. Then, the potential energy is minimum at the parallel configuration and maximum at the antiparallel configuration. While the former is a stable equilibrium, the latter is an unstable equilibrium.
Since the absolute value of potential energy holds no physical meaning, its zero value can be chosen as per...
Susceptibility, Permittivity and Dielectric Constant01:26

Susceptibility, Permittivity and Dielectric Constant

When placed in an external electric field, a dielectric material gets polarized. The charge density in the dielectric material is given by the sum of the bound and free charge densities, while the total charge density can also be written in terms of the total electric field. The bound charge density can be measured in terms of polarization, leading to the relationship between electric displacement and polarization.
Energy Associated With a Charge Distribution01:21

Energy Associated With a Charge Distribution

The work done to bring a charge through a distance r is given by the potential difference between the initial and the final position. To assemble a collection of point charges, the total work done can be expressed in terms of the product of each pair of charges divided by their separation distance, defined with respect to a suitable origin. Solving this expression gives the energy stored in a point charge distribution.
Electric Field of Two Equal and Opposite Charges01:30

Electric Field of Two Equal and Opposite Charges

Atoms generally contain the same number of positively and negatively charged particles, protons, and electrons. Hence, they are electrically neutral. However, the centers of the positive and negative charges do not always coincide. In such a scenario, the electric field of an atom may not be zero.
A separation of the positive and negative charges can lead to a weak, remnant effect of the positive and negative charges. The expectation is that the more the distance between the positive and...

You might also read

Related Articles

Articles linked to this work by shared authors, journal, and citation graph.

Sort by
Same author

Large-Scale Collaborative Assessment of Binding Free Energy Calculations for Drug Discovery Using OpenFE.

Journal of chemical information and modeling·2026
Same author

Simulation of a Diels-Alder reaction on a quantum computer.

Physical chemistry chemical physics : PCCP·2024
Same author

Distinguishing homolytic vs heterolytic bond dissociation of phenylsulfonium cations with localized active space methods.

The Journal of chemical physics·2024
Same author

Topological "Shape" in Micellar Dynamics.

ACS omega·2024
Same author

Challenges in the Use of Quantum Computing Hardware-Efficient Ansätze in Electronic Structure Theory.

The journal of physical chemistry. A·2023
Same author

Quantum chemistry simulation of ground- and excited-state properties of the sulfonium cation on a superconducting quantum processor.

Chemical science·2023
Same journal

The Role of Functional Groups in Substituted Benzoic Acids Used as Dopants in Liquid Crystal Mixtures on the Nematic-Isotropic Transitions.

The journal of physical chemistry. B·2026
Same journal

Hyperfine Coupling Quantifies Hole Delocalization in Triarylamine Radical Cations of D-χ-A Molecules.

The journal of physical chemistry. B·2026
Same journal

A Solvatochromic-Chemometric Framework to Resolve Subtle Polarity Microenvironment Differences in Cycloalkanes Driven by Molecular Conformation and Substituent Effects: A Proof-Of-Concept for Advanced Aviation Fuel Design.

The journal of physical chemistry. B·2026
Same journal

Selective Effects of Backbone Cyclization and Disulfide Bonding as Global Covalent Constraints on the Conformational Ensemble of Sunflower Trypsin Inhibitor-1.

The journal of physical chemistry. B·2026
Same journal

Europium Coordination Structure in Peptide Complexes Resolved with Simulation and X-ray Absorption Spectroscopy.

The journal of physical chemistry. B·2026
Same journal

Competitive Coordination and Structural Evolution of Phenylalanine-Mg<sup>2+</sup> Complexes in Microaqueous Environments: Insights from DFT and Molecular Dynamics Simulations.

The journal of physical chemistry. B·2026
See all related articles

Related Experiment Video

Updated: Jun 12, 2026

Polarization-Sensitive Two-Photon Microscopy for a Label-Free Amyloid Structural Characterization
05:54

Polarization-Sensitive Two-Photon Microscopy for a Label-Free Amyloid Structural Characterization

Published on: September 8, 2023

Accounting for polarization cost when using fixed charge force fields. I. Method for computing energy.

William C Swope1, Hans W Horn, Julia E Rice

  • 1IBM Almaden Research Center, 650 Harry Road, San Jose, California 95120, USA. swope@almaden.ibm.com

The Journal of Physical Chemistry. B
|June 15, 2010
PubMed
Summary
This summary is machine-generated.

Estimating the electronic polarization cost is crucial for accurate molecular modeling. This study introduces a method to calculate this cost for fixed charge models, improving force field accuracy.

More Related Videos

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Finite Element Modelling of a Cellular Electric Microenvironment
08:23

Finite Element Modelling of a Cellular Electric Microenvironment

Published on: May 18, 2021

Related Experiment Videos

Last Updated: Jun 12, 2026

Polarization-Sensitive Two-Photon Microscopy for a Label-Free Amyloid Structural Characterization
05:54

Polarization-Sensitive Two-Photon Microscopy for a Label-Free Amyloid Structural Characterization

Published on: September 8, 2023

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry
12:11

Computation of Atmospheric Concentrations of Molecular Clusters from ab initio Thermochemistry

Published on: April 8, 2020

Finite Element Modelling of a Cellular Electric Microenvironment
08:23

Finite Element Modelling of a Cellular Electric Microenvironment

Published on: May 18, 2021

Area of Science:

  • Computational Chemistry
  • Molecular Modeling
  • Physical Chemistry

Background:

  • Force fields are essential for molecular simulations.
  • Current methods often neglect the cost of electronic polarization changes.
  • This omission can impact the accuracy of computed molecular properties.

Purpose of the Study:

  • To present a method for estimating the electronic polarization cost in fixed charge model force fields.
  • To provide mathematical expressions for calculating this cost.
  • To improve the accuracy of molecular simulations involving polarization changes.

Main Methods:

  • Developed mathematical expressions to estimate polarization cost.
  • Incorporated tensorial polarizabilities, including dipole and quadrupole effects.
  • Compared the method with quantum chemistry approaches like the polarizable continuum model (PCM).

Main Results:

  • The method quantifies the polarization cost associated with fixed charge models.
  • Demonstrated consistency with implicit solvent quantum chemistry methods.
  • Highlighted the relationship between fixed charge polarization costs and polarizable model energies.

Conclusions:

  • Considering electronic polarization cost is vital for accurate force field derivation and application.
  • The presented method offers a way to estimate this cost for various fixed charge models.
  • This work bridges the gap between fixed charge and polarizable models in molecular simulations.