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

610
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,...
610
Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

16.6K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
16.6K
Electric Dipoles and Dipole Moment01:30

Electric Dipoles and Dipole Moment

5.9K
Consider two charges of equal magnitude but opposite signs. If they cannot be separated by an external electric field, the system is called a permanent dipole. For example, the water molecule is a dipole, making it a good solvent.
Theoretically, studying electric dipoles leads to understanding why the resultant electric forces around us are weak. Since electric forces are strong, remnant net charges are rare. Hence, the interaction between dipoles helps us understand electrical interactions in...
5.9K
Molecular Shape and Polarity03:37

Molecular Shape and Polarity

71.2K
Dipole Moment of a Molecule
71.2K
Induced Electric Dipoles01:28

Induced Electric Dipoles

4.6K
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...
4.6K
Bond Polarity, Dipole Moment, and Percent Ionic Character02:48

Bond Polarity, Dipole Moment, and Percent Ionic Character

33.5K
Bond Polarity
33.5K

You might also read

Related Articles

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

Sort by
Same author

Toward Quantitative Reaction Dynamics of O<sub>3</sub>.

The journal of physical chemistry letters·2026
Same author

Reaction Pathway Dynamics for Atmospheric Decomposition Reactions: Unimolecular Dissociation of H<sub>2</sub>COO.

The journal of physical chemistry letters·2026
Same author

Compact Kernel/Neural Network Representation for Accurate, Fast, and Global Reactive Molecular Potential Energy Surfaces.

Precision chemistry·2026
Same author

High-Accuracy Molecular Simulations with Machine-Learning Potentials and Semiclassical Approximations to Quantum Dynamics.

Chimia·2026
Same author

Efficient and Equivariant Prediction of Distributed Charges for Accurate Molecular Electrostatics.

Journal of chemical theory and computation·2026
Same author

Boosting Computational Catalysis and Chemical Reactivity with Artificial Intelligence.

Journal of the American Chemical Society·2026
Same journal

PSFF-PTM: A Coarse-Grained Force-Field Parameter Patch for Modeling Post-Translational Modification Effects on Biomolecular Condensates.

Journal of chemical theory and computation·2026
Same journal

Low-Scaling Many-Body Green's Function Calculations for Molecular Systems via Interacting-Bath Dynamical Embedding Theory.

Journal of chemical theory and computation·2026
Same journal

Machine-Learned Leftmost Hessian Eigenvectors for Robust Transition State Finding.

Journal of chemical theory and computation·2026
Same journal

Reinventing Density Functional Theory with Machine Learning on Integral Features.

Journal of chemical theory and computation·2026
Same journal

A Cautionary Tale: Failure of the Valence CASSCF to Describe the Hallmark of Hydrogen Bonding.

Journal of chemical theory and computation·2026
Same journal

GPU Accelerated Minimal Auxiliary Basis Approach TDDFT for Large Organic Molecules.

Journal of chemical theory and computation·2026
See all related articles
  1. Home
  3. Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges.
  1. Home
  3. Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges.

Related Experiment Video

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.1K

Polarizable Multipolar Molecular Dynamics Using Distributed Point Charges.

Mike Devereux1, Marco Pezzella1, Shampa Raghunathan1

  • 1Department of Chemistry, University of Basel, Klingelbergstrasse 80, CH-4056 Basel, Switzerland.

Journal of Chemical Theory and Computation
|November 27, 2020

View abstract on PubMed

Summary
This summary is machine-generated.

Distributed charge models (DCM) and minimal variants (MDCM) are enhanced for condensed-phase simulations. These models accurately represent electrostatic interactions, offering an efficient alternative for force field development.

More Related Videos

Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

11.4K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

5.8K

Related Experiment Videos

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics
10:52

Multiscale Sampling of a Heterogeneous Water/Metal Catalyst Interface using Density Functional Theory and Force-Field Molecular Dynamics

Published on: April 12, 2019

13.1K
Spatial Separation of Molecular Conformers and Clusters
10:37

Spatial Separation of Molecular Conformers and Clusters

Published on: January 9, 2014

11.4K
Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid
08:54

Vibrational Spectra of a N719-Chromophore/Titania Interface from Empirical-Potential Molecular-Dynamics Simulation, Solvated by a Room Temperature Ionic Liquid

Published on: January 25, 2020

5.8K

Area of Science:

  • Computational Chemistry
  • Molecular Modeling
  • Physical Chemistry

Background:

  • Distributed charge models (DCM) and minimal variants (MDCM) are crucial for accurate electrostatic modeling in simulations.
  • Existing models face challenges with fitting errors and computational efficiency for large molecules.

Purpose of the Study:

  • To enhance DCM and MDCM for improved accuracy and efficiency in condensed-phase simulations.
  • To introduce polarizable DCM (pDCM) and minimal DCM (pMDCM).
  • To evaluate the impact of these refined models on electrostatic interactions and bulk properties.

Main Methods:

  • Integration of DCM/MDCM with virial-based barostats and thermodynamic integration algorithms.
  • Development of a fragment-based approach for faster MDCM fitting.
  • Application of developed models to water and fluorobenzene force fields using molecular dynamics simulations.

    • Main Results:

    • Developed DCM/MDCM equivalents for various water models (TIPnP, iAMOEBA) and fluorobenzene.
    • Confirmed that DCMs retain the accuracy of original multipolar models.
    • Demonstrated reduced fitting errors and improved computational speed for larger molecules.

    Conclusions:

    • Enhanced DCM/MDCM provide a homogeneous, efficient, and accurate point charge alternative to multipolar models.
    • These models are suitable for force field development and multilevel simulations.
    • The advancements facilitate more precise molecular simulations of condensed-phase systems.