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

Predicting Molecular Geometry02:27

Predicting Molecular Geometry

47.0K
VSEPR Theory for Determination of Electron Pair Geometries
47.0K
Molecular Models02:00

Molecular Models

45.5K
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.
45.5K
Protein Organization01:24

Protein Organization

10.0K
Proteins are polymers of amino acid residues. They are versatile and responsible for different cellular functions, including DNA replication, molecular transport, catalysis, and structural support. Proteins have a hierarchical structure comprising at least three levels of organization: primary, secondary, and tertiary structure. Some large proteins have a quaternary structure where individual protein subunits are linked together.
The primary structure of a protein is its amino acid sequence....
10.0K
Gene Families01:57

Gene Families

10.2K
Gene families consist of groups of genes proposed to have originated from a common ancestor. Typically these arise through events in which a gene or genes are mistakenly duplicated during cell division. Unlike their parent genes (which are subject to selection pressure to maintain function), these gene copies do not need to preserve their sequences and may evolve at a relatively faster rate.
Occasionally these regions can be adapted to take on new roles within the organism, becoming novel genes...
10.2K
Evolutionary Relationships through Genome Comparisons02:54

Evolutionary Relationships through Genome Comparisons

7.2K
Genome comparison is one of the excellent ways to interpret the evolutionary relationships between organisms. The basic principle of genome comparison is that if two species share a common feature, it is likely encoded by the DNA sequence conserved between both species. The advent of genome sequencing technologies in the late 20th century enabled scientists to understand the concept of conservation of domains between species and helped them to deduce evolutionary relationships across diverse...
7.2K
Genetic Screens02:46

Genetic Screens

5.9K
Genetic screens are tools used to identify genes and mutations responsible for phenotypes of interest. Genetic screens help identify individuals or a group of people at risk of developing  genetic diseases and help them with early intervention, targeted therapy, and reproductive options.
Forward genetic screens
Forward or “classical” genetic screens involve creating random mutations in an organism’s DNA using radiation, mutagens, or insertion of additional bases, which...
5.9K

You might also read

Related Articles

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

Sort by
Same author

Hydrothermal Synthesis and Electronic and Optical Characterization of Ag<sub>2</sub>(NH<sub>4</sub>)AsS<sub>4</sub>.

Inorganic chemistry·2026
Same author

Local Symmetry Breaking in 3D Hybrid Perovskites with 3-Hydroxyazetidinium.

Journal of the American Chemical Society·2026
Same author

Towards an interoperable perovskite description or how to keep track of 300 perovskite ions.

Nature communications·2025
Same author

Chiral Phonon-Induced Spin Transport via Microscopic Barnett Effect.

Physical review letters·2025
Same author

Zero-Field NMR and Millitesla-SLIC Spectra for >200 Molecules from Density Functional Theory and Spin Dynamics.

Journal of chemical information and modeling·2025
Same author

Dimensionality-Controlled Confinement Effects for Tunable Optoelectronic Properties in Quasi-1D Hybrid Perovskites.

ACS nano·2025
Same journal

Correction to "AstraMEV (AI-Guided Structural Assembly of Multi-Epitope Vaccines) Against Infectious Bronchitis Virus".

Journal of chemical information and modeling·2026
Same journal

MolPy: A Large Language Model-Friendly Toolkit for Reactive Topology Editing in Polymer Simulations.

Journal of chemical information and modeling·2026
Same journal

Molecular Mechanisms of KIT Receptor Dimerization and Oncogenic Activation Revealed by Multiscale Simulations.

Journal of chemical information and modeling·2026
Same journal

Structural and Thermodynamic Discrimination between Agonists and Antagonists of Retinoic Acid Receptor γ and the Vitamin D Receptor.

Journal of chemical information and modeling·2026
Same journal

PACEff Builder: An Efficient Platform for Constructing PACE Hybrid-Resolution Models for Molecular Dynamics Simulations of Aqueous Protein, Peptide Assembly, and Membrane Protein Systems.

Journal of chemical information and modeling·2026
Same journal

TransKla: A Local-Global Cross-Attention Based Transformer Approach for Prediction of Lysine Lactylation Sites.

Journal of chemical information and modeling·2026
See all related articles

Related Experiment Video

Updated: Mar 31, 2026

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

3.2K

First-Principles Molecular Structure Search with a Genetic Algorithm.

Adriana Supady1, Volker Blum1,2, Carsten Baldauf1

  • 1Fritz-Haber-Institut der Max-Planck-Gesellschaft , 14195 Berlin, Germany.

Journal of Chemical Information and Modeling
|October 21, 2015
PubMed
Summary
This summary is machine-generated.

This study introduces a genetic algorithm for finding low-energy molecular conformers, crucial for computational chemistry. The method efficiently identifies multiple stable molecular structures within an energy range, aiding drug discovery.

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

8.8K
Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
10:58

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

17.7K

Related Experiment Videos

Last Updated: Mar 31, 2026

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids
08:21

Curation of Computational Chemical Libraries Demonstrated with Alpha-Amino Acids

Published on: April 13, 2022

3.2K
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

8.8K
Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules
10:58

Protein WISDOM: A Workbench for In silico De novo Design of BioMolecules

Published on: July 25, 2013

17.7K

Area of Science:

  • Computational Chemistry
  • Cheminformatics
  • Molecular Modeling

Background:

  • Identifying low-energy molecular conformers is essential for understanding molecular behavior and properties.
  • Current methods for conformer searching can be computationally intensive and may not efficiently sample the entire conformational space.

Purpose of the Study:

  • To develop and evaluate a genetic algorithm-based conformer search strategy for efficiently sampling low-energy molecular conformations.
  • To identify not only the global minimum energy conformer but also all conformers within a specified energy window.

Main Methods:

  • A genetic algorithm was designed to sample molecular conformation space, integrating local optimization and a blacklisting approach to avoid redundant calculations.
  • The algorithm was tested using a dataset of amino acid dipeptide conformers and compared against systematic search and random generation methods for a drug-like ligand.

Main Results:

  • The genetic algorithm demonstrated effectiveness in sampling the low-energy conformational space.
  • Performance was evaluated against established methods, showing promise for identifying relevant molecular structures.

Conclusions:

  • The developed genetic algorithm offers a robust and efficient approach for low-energy conformer identification in computational chemistry.
  • This method has the potential to improve the accuracy and efficiency of molecular modeling and drug design processes.