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

Molecular Comparison of Gases, Liquids, and Solids02:26

Molecular Comparison of Gases, Liquids, and Solids

50.2K
Particles in a solid are tightly packed together (fixed shape) and often arranged in a regular pattern; in a liquid, they are close together with no regular arrangement (no fixed shape); in a gas, they are far apart with no regular arrangement (no fixed shape). Particles in a solid vibrate about fixed positions (cannot flow) and do not generally move in relation to one another; in a liquid, they move past each other (can flow) but remain in essentially constant contact; in a gas, they move...
50.2K
Molecular Shapes01:18

Molecular Shapes

53.5K
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...
53.5K
Predicting Molecular Geometry02:27

Predicting Molecular Geometry

35.7K
VSEPR Theory for Determination of Electron Pair Geometries
35.7K
Molecular Geometry and Dipole Moments02:36

Molecular Geometry and Dipole Moments

13.6K
The VSEPR theory can be used to determine the electron pair geometries and molecular structures as follows:
13.6K
Molecular Models02:00

Molecular Models

37.5K
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.
37.5K
Nuclear Overhauser Enhancement (NOE)01:06

Nuclear Overhauser Enhancement (NOE)

1.3K
Irradiation of a spin-active nucleus causes an increase or decrease in the signal intensity of neighboring nuclei that are not necessarily chemically bonded or involved in J-coupling. This phenomenon, called the nuclear Overhauser enhancement (NOE), results from through-space interactions between the nuclear spins. The NOE effect decreases with increasing internuclear distance and is generally not observed beyond 4 angstroms. In NOE, dipole-dipole interactions between neighboring spin-active...
1.3K

You might also read

Related Articles

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

Sort by
Same author

Metallothionein-Inspired Dual-Stage Ion-Regulatory Coatings With Infection-Triggered Bactericidal Activity and Long-Term Antifouling Protection.

Advanced materials (Deerfield Beach, Fla.)·2026
Same author

OGG1-Binding to Oxidized Guanine Base in Viral DNA Overcomes Epstein-Barr Virus Latency.

bioRxiv : the preprint server for biology·2026
Same author

The perinecrotic niche of glioblastoma drives tumor-associated macrophage polarization and immunosuppression via podoplanin-mediated CLEC5A activation.

The Journal of clinical investigation·2026
Same author

Herba Lysimachiae Polysaccharide-Modified Selenium Nanoparticles Alleviate Oxidative Injury in Kidney Stones via TOMM22-Regulated Mitophagy Activation.

Advanced science (Weinheim, Baden-Wurttemberg, Germany)·2026
Same author

Uncovering a feedback loop in glioblastoma that reinforces stemness and immunosuppression.

The Journal of clinical investigation·2026
Same author

The hippo-YAP1/TEAD1-SLC7A5 axis: uncovering a novel therapeutic target for oxalate-induced renal tubular ferroptosis.

Redox report : communications in free radical research·2026

Related Experiment Video

Updated: May 1, 2026

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

9.2K

gWEGA: GPU-accelerated WEGA for molecular superposition and shape comparison.

Xin Yan1, Jiabo Li, Qiong Gu

  • 1Research Center for Drug Discovery, School of Pharmaceutical Sciences, Sun Yat-sen University, 132 East Circle at University City, Guangzhou, Guangdong, 510006, China.

Journal of Computational Chemistry
|April 15, 2014
PubMed
Summary

This study introduces a GPU-accelerated algorithm (gWEGA) for rapid virtual screening of chemical structures. It significantly speeds up drug lead identification by screening millions of compounds per second.

Keywords:
algorithmdrug discoverygraphic processing unitmolecular superimposingvirtual screening

More Related Videos

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis
11:29

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis

Published on: December 18, 2014

11.3K
Contrast-Matching Detergent in Small-Angle Neutron Scattering Experiments for Membrane Protein Structural Analysis and Ab Initio Modeling
10:27

Contrast-Matching Detergent in Small-Angle Neutron Scattering Experiments for Membrane Protein Structural Analysis and Ab Initio Modeling

Published on: October 21, 2018

11.8K

Related Experiment Videos

Last Updated: May 1, 2026

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

9.2K
Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis
11:29

Novel 3D/VR Interactive Environment for MD Simulations, Visualization and Analysis

Published on: December 18, 2014

11.3K
Contrast-Matching Detergent in Small-Angle Neutron Scattering Experiments for Membrane Protein Structural Analysis and Ab Initio Modeling
10:27

Contrast-Matching Detergent in Small-Angle Neutron Scattering Experiments for Membrane Protein Structural Analysis and Ab Initio Modeling

Published on: October 21, 2018

11.8K

Area of Science:

  • Computational chemistry
  • Drug discovery
  • Bioinformatics

Background:

  • Virtual screening is crucial for identifying drug leads from large chemical libraries.
  • Efficiently searching and superimposing 3D chemical structures is computationally intensive.

Purpose of the Study:

  • To develop a graphics processing unit (GPU)-accelerated algorithm for expedited shape-based virtual screening.
  • To enhance the speed of drug lead identification in large chemical databases.

Main Methods:

  • Implemented a graphics processing unit (GPU)-accelerated weighted Gaussian algorithm (gWEGA).
  • Utilized massive parallelization across 86 GPU nodes.
  • Incorporated rapid prescreening based on 3D shape descriptors and pharmacophore features.

Main Results:

  • gWEGA screened 110 million conformations from the ZINC drug-like database in 2 seconds.
  • Achieved a screening speed exceeding 55 million conformations per second.
  • Demonstrated high-throughput virtual screening capabilities for drug discovery.

Conclusions:

  • The gWEGA algorithm significantly accelerates shape or shape-feature similarity-based virtual screening.
  • Massive parallelization on GPUs enables unprecedented screening speeds for large chemical libraries.
  • This approach is highly effective for identifying potential drug leads, exemplified by screening antidiabetic agents.