Search research articles

Related Concept Videos

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...

Predicting Molecular Geometry

Predicting Molecular Geometry

VSEPR Theory for Determination of Electron Pair Geometries

Molecular Shape and Polarity

Molecular Shape and Polarity

Dipole Moment of a Molecule

Molecular Orbital Theory I

Molecular Orbital Theory I

Overview of Molecular Orbital Theory

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.

Molecular Geometry and Dipole Moments

Molecular Geometry and Dipole Moments

The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:

You might also read

Related Articles

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

Sort by

Same author

Comparative studies of optimizer performance in a variational quantum eigensolver.

The Journal of chemical physics·2025

Same author

Concerted Swing-Coupled Double Proton Tunneling Induced by Dispersion Interaction: Quantum Dynamics for the Formic Acid Dimer-Fluorobenzene System.

Journal of chemical theory and computation·2025

Same author

Theoretically designed M@diaza[2.2.2]cryptand complexes: the role of non-covalent interactions in promoting NLO properties of organic electrides.

Science and technology of advanced materials·2024

Same author

Efficient Method for Numerical Calculations of Molecular Vibrational Frequencies by Exploiting Sparseness of Hessian Matrix.

The journal of physical chemistry. A·2024

Same author

The Decay of Dispersion Interaction and Its Remarkable Effects on the Kinetics of Activation Reactions Involving Alkyl Chains.

The journal of physical chemistry letters·2023

Same author

Neglected Importance of Anharmonicity in Quantifying the Renner-Teller Effect.

ACS omega·2022

Same journal

From polyethylene terephthalate waste to a multilayer MOF: a sustainable strategy for enhanced supercapacitor performance.

RSC advances·2026

Same journal

Magneto-electrochemical approach for determining the rate-controlling step for corrosion of iron in ferric solutions.

RSC advances·2026

Same journal

Design, synthesis and biological evaluation of tacrine-sulphonamide hybrids as a potent acetylcholinesterase inhibitor.

RSC advances·2026

Same journal

Bio-degradable electrospun nanofibers encompassing dioxidovanadium benzimidazole compounds as potential drug delivery systems for diabetes mellitus.

RSC advances·2026

Same journal

Streamlined synthesis of functionalized dibenzo[<i>a</i>,<i>e</i>]pentalenes through potassium-mediated cyclization and late-stage thianthrenation.

RSC advances·2026

Same journal

High-efficiency ultra-thin CIGSe solar cells: defect engineering and back-surface field design.

RSC advances·2026

See all related 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

Search research articles

Related Experiment Video

Updated: Sep 25, 2025

Substructure Analyzer: A User-Friendly Workflow for Rapid Exploration and Accurate Analysis of Cellular Bodies in Fluorescence Microscopy Images

Substructure Analyzer: A User-Friendly Workflow for Rapid Exploration and Accurate Analysis of Cellular Bodies in Fluorescence Microscopy Images

Published on: July 15, 2020

Molecular structure recognition by blob detection.

Qing Lu¹

¹Beijing National Laboratory for Molecular Sciences, Institute of Chemistry, Chinese Academy of Sciences Beijing 100190 China qinglu@iccas.ac.cn.

|May 2, 2022

Summary

This summary is machine-generated.

A novel molecular structure comparison method uses blob detection to identify features, outperforming traditional root mean square deviation (RMSD) for large molecules. This approach accurately distinguishes structural differences, aiding computational chemistry and drug discovery.

More Related Videos

Long-term Video Tracking of Cohoused Aquatic Animals: A Case Study of the Daily Locomotor Activity of the Norway Lobster Nephrops norvegicus

Long-term Video Tracking of Cohoused Aquatic Animals: A Case Study of the Daily Locomotor Activity of the Norway Lobster Nephrops norvegicus

Published on: April 8, 2019

Oligomerization Dynamics of Cell Surface Receptors in Living Cells by Total Internal Reflection Fluorescence Microscopy Combined with Number and Brightness Analysis

Oligomerization Dynamics of Cell Surface Receptors in Living Cells by Total Internal Reflection Fluorescence Microscopy Combined with Number and Brightness Analysis

Published on: November 6, 2019

Related Experiment Videos

Last Updated: Sep 25, 2025

Substructure Analyzer: A User-Friendly Workflow for Rapid Exploration and Accurate Analysis of Cellular Bodies in Fluorescence Microscopy Images

Substructure Analyzer: A User-Friendly Workflow for Rapid Exploration and Accurate Analysis of Cellular Bodies in Fluorescence Microscopy Images

Published on: July 15, 2020

Long-term Video Tracking of Cohoused Aquatic Animals: A Case Study of the Daily Locomotor Activity of the Norway Lobster Nephrops norvegicus

Long-term Video Tracking of Cohoused Aquatic Animals: A Case Study of the Daily Locomotor Activity of the Norway Lobster Nephrops norvegicus

Published on: April 8, 2019

Oligomerization Dynamics of Cell Surface Receptors in Living Cells by Total Internal Reflection Fluorescence Microscopy Combined with Number and Brightness Analysis

Oligomerization Dynamics of Cell Surface Receptors in Living Cells by Total Internal Reflection Fluorescence Microscopy Combined with Number and Brightness Analysis

Published on: November 6, 2019

Area of Science:

Computational Chemistry
Cheminformatics
Structural Biology

Background:

Molecular structure recognition is crucial in computational chemistry.
Root Mean Square Deviation (RMSD) is the standard method for comparing molecular structures.
RMSD has limitations, particularly with large and complex molecules.

Purpose of the Study:

To develop a novel and accurate method for molecular structure comparison.
To address the limitations of RMSD for large molecules.
To introduce a new approach for recognizing structural features and quantifying dissimilarity.

Main Methods:

Utilizing blob detection for recognizing key structural features within molecules.
Employing molecular fragmentation as a pre-treatment step.
Developing a mapping between detected blobs and atomic coordinates.
Quantifying molecular dissimilarity using the Euclidean metric of blob vectors.

Main Results:

The proposed blob detection method demonstrates accuracy in distinguishing structural dissimilarities.
The algorithm effectively identifies and compares molecular features, overcoming RMSD limitations.
Key parameters for blob detection were identified and optimized.

Conclusions:

The new blob detection-based method offers a robust alternative for molecular structure comparison.
This approach shows significant potential for enhancing pattern recognition in computational chemistry.
The method could facilitate new discoveries in chemistry and related fields.