Search research articles

ABOUT JoVE

Overview Leadership Blog JoVE Help Center

AUTHORS

Publishing Process Editorial Board Scope & Policies Peer Review FAQ Submit

LIBRARIANS

Testimonials Subscriptions Access Resources Library Advisory Board FAQ

RESEARCH

JoVE Journal Methods Collections JoVE Encyclopedia of Experiments Archive

EDUCATION

JoVE Core JoVE Business JoVE Science Education JoVE Lab Manual Faculty Resource Center Faculty Site

Terms & Conditions of Use

Related Concept Videos

Molecular Models

Molecular Models

Physical models representing molecular architectures of chemical compounds play essential roles in understanding chemistry. The use of molecular models makes it easier to visualize the structures and shapes of atoms and molecules.

Dynamic Equilibrium

Dynamic Equilibrium

A reversible chemical reaction represents a chemical process that proceeds in both forward (left to right) and reverse (right to left) directions. When the rates of the forward and reverse reactions are equal, the concentrations of the reactant and product species remain constant over time and the system is at equilibrium. A special double arrow is used to emphasize the reversible nature of the reaction. The relative concentrations of reactants and products in equilibrium systems vary greatly;...

Molecular Orbital Theory II

Molecular Orbital Theory II

Molecular Orbital Energy Diagrams

Structure of Benzene: Molecular Orbital Model

Structure of Benzene: Molecular Orbital Model

According to the molecular orbital (MO) model, benzene has a planar structure with a regular hexagon of six sp2 hybridized carbons. As shown in Figure 1, each carbon is bonded to three other atoms with C–C–C and H–C–C bond angles of 120°. The C–H bond length is 109 pm, and the C–C bond length is 139 pm which is midway between the single bond length of sp3 hybridized carbons (154 pm) and sp2 hybridized carbons (133 pm).

Molecular Shapes

Molecular Shapes

Molecules have characteristic shapes that are crucial for their function. The arrangement of various electron groups around the central atom dictates their molecular geometry. Electron pairs in the valence shell of a central atom will adopt an arrangement that minimizes repulsions between the electron pairs by maximizing the distance between them. The valence electrons form either bonding pairs, located primarily between bonded atoms, or lone pairs.
Two regions of electron density in a diatomic...

Molecular Orbital Theory I

Molecular Orbital Theory I

Overview of Molecular Orbital Theory

You might also read

Related Articles

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

Sort by

Same author

Enhancing Molecular Dipole Moment Prediction with Multitask Machine Learning.

The journal of physical chemistry letters·2026

Same author

Shadow excited state molecular dynamics with the ΔSCF method.

The Journal of chemical physics·2026

Same author

High-Performance Semiempirical Excited-State Molecular Dynamics Powered by Graphics Processing Units.

The journal of physical chemistry letters·2026

Same author

Ground and excited state gradients with end-to-end differentiable semiempirical quantum chemistry.

The Journal of chemical physics·2026

Same author

Structure-Based Experimental Datasets for Benchmarking Protein Simulation Force Fields [Article v1.0].

Living journal of computational molecular science·2026

Same author

Polyimide Covalent-Organic Frameworks for Aqueous Actinide Sequestration: Combined Ab Initio and Molecular Dynamics Studies.

The journal of physical chemistry letters·2025

Same journal

Revisiting crossed-correlated baths in open quantum systems simulated by HEOM or T-TEDOPA.

The Journal of chemical physics·2026

Same journal

Vesicle size and membrane composition control monomer transfer pathways in multicomponent lipid vesicles.

The Journal of chemical physics·2026

Same journal

Polaron-mediated exciton dynamics of P(NDI2OD-T2) unveiled by transient absorption spectroscopy under electrochemical conditions.

The Journal of chemical physics·2026

Same journal

Green-Kubo relation in a mesoscale odd fluid model.

The Journal of chemical physics·2026

Same journal

Nitrogenation of microscopic MoS2 surfaces by oxidation scanning probe lithography.

The Journal of chemical physics·2026

Same journal

Molecular structure, binding, and disorder in TDBC-Ag plexcitonic assemblies.

The Journal of chemical physics·2026

See all related articles

Search research articles

Related Experiment Video

Updated: Feb 13, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

Shadow molecular dynamics for flexible multipole models.

Rae A Corrigan Grove¹, Robert Stanton¹, Michael E Wall²

¹Theoretical Division, Los Alamos National Laboratory, Los Alamos, New Mexico 87545, USA.

The Journal of Chemical Physics

|February 12, 2026

Summary

This summary is machine-generated.

Shadow molecular dynamics now efficiently simulate flexible multipole models, crucial for accurate long-range electrostatic interactions in atomistic simulations. This advance enhances stability and computational efficiency for complex molecular systems.

More Related Videos

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation

Published on: May 20, 2020

Related Experiment Videos

Last Updated: Feb 13, 2026

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Incorporating Target Protein Structure Flexibility and Dynamics in Computational Drug Discovery Using Ensemble-Based Docking Analysis

Published on: June 20, 2025

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Analyzing Melts and Fluids from Ab Initio Molecular Dynamics Simulations with the UMD Package

Published on: September 17, 2021

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation

Deciphering the Structural Effects of Activating EGFR Somatic Mutations with Molecular Dynamics Simulation

Published on: May 20, 2020

Area of Science:

Computational Chemistry
Molecular Dynamics Simulations

Background:

Traditional molecular dynamics struggle with accurate, long-range electrostatic interactions.
Existing shadow molecular dynamics methods were limited to atomic monopoles.

Purpose of the Study:

Extend shadow molecular dynamics to handle flexible multipole models.
Improve computational efficiency and stability for electrostatic interactions.

Main Methods:

Derived shadow energy functions and force terms for monopole-monopole, dipole-monopole, and dipole-dipole interactions.
Treated atomic monopoles and dipoles as dynamical variables.
Developed a scheme with fixed monopoles and flexible dipoles.

Main Results:

Demonstrated preserved stability and accuracy with added dipole degrees of freedom.
Showcased the framework's efficiency for flexible multipole models.
Validated the approach for simulating long-range electrostatic interactions.

Conclusions:

Extended shadow molecular dynamics offer a stable and efficient framework for flexible multipole models.
This method is highly relevant for machine-learned potentials incorporating long-range electrostatics.
Enables versatile molecular dynamics simulations with complex electrostatic interactions.