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 Experiment Videos

Ab initio molecular dynamics: concepts, recent developments, and future trends.

Radu Iftimie1, Peter Minary, Mark E Tuckerman

  • 1Département de Chimie, Université de Montréal, Montréal, QC, Canada H3C 3J7.

Proceedings of the National Academy of Sciences of the United States of America
|May 5, 2005
PubMed
Summary
This summary is machine-generated.

Related Concept Videos

You might also read

Related Articles

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

Sort by
Same author

A staging Monte Carlo algorithm for sampling off-diagonal density matrix elements via open-chain path integrals.

The Journal of chemical physics·2026
Same author

MXtalTools: A Toolkit for Machine Learning on Molecular Crystals.

Journal of chemical information and modeling·2026
Same author

Automated Machine Learning Pipeline: Large Language Models-Assisted Automated Data set Generation for Training Machine-Learned Interatomic Potentials.

Journal of chemical theory and computation·2025
Same author

Machine learning-accelerated path integral molecular dynamics simulations of reactive organic electrolytes.

The Journal of chemical physics·2025
Same author

3D conformation and crystal interaction insights into drug development challenges for HCV drug analogues via molecular simulations.

Communications chemistry·2025
Same author

Solute Tempered Adiabatic Free Energy Dynamics for Enhancing Conformational Space Sampling.

Journal of chemical theory and computation·2025
Same journal

The TaMYB55-TaSnRK1α1-TabZIP9 module confers heat stress tolerance in wheat.

Proceedings of the National Academy of Sciences of the United States of America·2026
Same journal

Superstatistics approach to turbulent circulation fluctuations.

Proceedings of the National Academy of Sciences of the United States of America·2026
Same journal

A molecular timescale for evolution of cobamide biosynthesis.

Proceedings of the National Academy of Sciences of the United States of America·2026
Same journal

Pierre Chambon, a pioneer of molecular biology and gene regulation in eukaryotes.

Proceedings of the National Academy of Sciences of the United States of America·2026
Same journal

Granulosa cell glycogen fuels the avascular corpus luteum.

Proceedings of the National Academy of Sciences of the United States of America·2026
Same journal

Synthetic essentiality of TRAIL/TNFSF10 in VHL-deficient renal cell carcinoma.

Proceedings of the National Academy of Sciences of the United States of America·2026
See all related articles

Ab initio molecular dynamics simulates chemical processes using real-time electronic structure calculations. This powerful technique offers accurate, unbiased insights into condensed-phase reactions and phenomena.

Area of Science:

  • Computational Chemistry
  • Theoretical Physics
  • Materials Science

Background:

  • Ab initio molecular dynamics (AIMD) generates finite-temperature dynamical trajectories using forces from electronic structure calculations.
  • This methodology has significantly impacted theoretical research by enabling accurate and unbiased studies of chemical processes.

Purpose of the Study:

  • To provide a concise introduction to the ab initio molecular dynamics technique.
  • To review recent significant advancements in the field.
  • To present illustrative examples showcasing the capabilities of AIMD.

Main Methods:

  • Utilizes forces computed "on the fly" from electronic structure calculations.
  • Generates dynamical trajectories at finite temperatures.

Related Experiment Videos

  • Applies to the study of chemical processes in condensed phases.

    • Main Results:

    • Enables elucidation of microscopic mechanisms.
    • Facilitates rationalization of experimental data.
    • Allows for testable predictions of new phenomena.

    Conclusions:

    • Ab initio molecular dynamics is a transformative technique in theoretical research.
    • It offers new paradigms for understanding chemical and physical processes.
    • Future directions involve further development and application of AIMD.