Molecular dynamics
21 upcoming events
In the literature
| Year | Papers |
|---|---|
| 2011 | 10560 |
| 2012 | 10762 |
| 2013 | 11023 |
| 2014 | 10418 |
| 2015 | 10387 |
| 2016 | 10549 |
| 2017 | 10305 |
| 2018 | 10459 |
| 2019 | 10661 |
| 2020 | 11335 |
| 2021 | 10800 |
| 2022 | 10102 |
| 2023 | 10971 |
| 2024 | 9572 |
| 2025 | 12471 |
- Papers
- 406,151
- Citations
- 5,190,368 (citations to papers in these topics; a paper in two of them counts twice)
- Growth over five years
- 1.10×
Top institutions
- Centre National de la Recherche ScientifiqueFR996
- Chinese Academy of SciencesCN440
- University of CambridgeGB294
- University of ChicagoUS281
- Imperial College LondonGB276
- University of OxfordGB269
- Harvard UniversityUS259
- University of California San DiegoUS245
- Massachusetts Institute of TechnologyUS244
- Shanghai Jiao Tong UniversityCN235
Top journals
- Journal of Chemical Information and Modeling 725
- Biophysical Journal 703
- Journal of Chemical Theory and Computation 575
- The Journal of Physical Chemistry B 481
- The Journal of Chemical Physics 407
- Nature Communications 386
- Protein Science 274
- International Journal of Molecular Sciences 273
- eLife 239
- Bioinformatics 228
Most cited recent papers
- Accurate structure prediction of biomolecular interactions with AlphaFold 3(2024)16,139 citations
- UCSF ChimeraX : Tools for structure building and analysis(2023)4,786 citations
- Fast and accurate protein structure search with Foldseek(2023)2,631 citations
- De novo design of protein structure and function with RFdiffusion(2023)2,281 citations
- AmberTools(2023)2,149 citations
OpenAlex topics
On this site
21 upcoming events · 132 groups · 9 open positions
Literature data: OpenAlex (CC0), snapshot of 2026-10-01.
Vatolin Readings: Metallic and Slag Melts
Conference dedicated to the 100th anniversary of the birth of academician N. A. Vatolin, focusing on modeling and experimental study of the structure and properties of disordered systems in the condensed state, metallurgical processes, and the relationships between liquid, crystalline, nanocrystalline, and amorphous states.
Multiscale Simulation of Materials for Roads Infrastructures
This CECAM workshop focuses on multiscale modeling and simulation of road and building materials, bridging molecular dynamics, coarse-grained models, and continuum mechanics to predict performance and aging of complex composites.
RNA modifications at the Crossroads of simulations, chemistry and biology
Workshop on RNA modifications using computational methods, chemistry, and biology. Topics include molecular simulations, bioinformatics, and drug design for RNA-modifying enzymes.
VIII All-Russian Conference on Structure and Energetics of Molecules
The VIII All-Russian Conference on Structure and Energetics of Molecules covers fundamental and applied topics on molecular structure, thermochemistry, molecular dynamics, theoretical spectroscopy, and AI/machine learning in chemistry. Held in Ivanovo, Russia.
Young Modellers’ Forum (YMF)
The Young Modellers' Forum (YMF) is the annual flagship event of the MGMS, marking its 30th edition in 2026. It will be held on 20 November at Lady Margaret Hall, University of Oxford. The forum is a free-to-attend event for PhD students working in computational chemistry and biology, featuring 12 oral presentations, 12 poster presentations with lightning talks, and prizes for the best presentations. Abstract submission deadline is 16 October 2026.
34th Annual Northern Universities Meeting on Chemical Physics (ANUMOCP)
Registration is now open for the 34th Annual Northern Universities Meeting on Chemical Physics (ANUMOCP), held at Durham University on 25 November 2026. The event features talks from PhD students and postdocs, and a poster session. Registration costs £10, payable in cash on the day, and includes lunch and refreshments. The registration deadline is midday on 8 November 2026.
Building Molecular Systems for MD
A two-day hands-on workshop on preparing biomolecular systems for molecular dynamics simulations. Topics include protein structure preparation, membrane assembly, peptide fibril generation, and DNA system building using specialized tools. Open to students and researchers; limited to 25 participants.
Japan Society for Computer Chemistry 2026 Autumn Meeting
The 2026 Autumn Meeting of the Japan Society for Computer Chemistry, co-sponsored by the Japan Society for Molecular Science, will take place in Numazu, Shizuoka, from November 27 to 29, 2026. It is a key event for sharing research in computational chemistry.
New Frontiers in Nonequilibrium Statistical Physics of Glasses
CECAM flagship workshop on nonequilibrium statistical physics of glasses, focusing on vitrification, jamming, active matter, mode-coupling theory, and machine learning for kinetic arrest.
40th Molecular Simulation Symposium
The 40th Molecular Simulation Symposium, organized by the Society for Molecular Simulation, will take place December 7-9, 2026, at Kyushu University Medical School Centennial Hall. It is co-organized with the Japan Society for Molecular Science.
MolSim 2027
MolSim 2027 is a two-week school focusing on basic and advanced molecular simulation methods for PhD candidates and postdocs in physics, chemistry, and biology. The program combines lectures and hands-on exercises, covering statistical mechanics, Monte Carlo, molecular dynamics, free energy calculations, rare events, machine learning, and spectroscopic properties of condensed-phase systems. Organized by the Computational Chemistry group at the University of Amsterdam, part of the Amsterdam Center for Multiscale Modelling, it is an activity of the Dutch node of CECAM (CECAM-NL).
Stochastic Dynamics in Natural and Artificial Systems
The CECAM Flagship Workshop on Stochastic Dynamics in Natural and Artificial Systems, held in Israel from January 11 to 14, 2027. This multidisciplinary workshop integrates insights from physics, chemistry, biology, and engineering to study stochastic processes, anomalous diffusion, non-equilibrium statistical mechanics, and stochastic resetting in biological and artificial systems. It aims to bring together researchers to discuss theoretical, computational, and experimental advances in these areas.
Detours and Shortcuts Outside Equilibrium
Workshop on anomalous relaxation, the Mpemba effect, and shortcuts to equilibrium, connecting classical/quantum thermalization with optimal control and information thermodynamics.
Machine Learning Assisted Molecular (Thermo)Dynamics
CECAM Flagship workshop on machine learning for molecular simulations, covering ML interatomic potentials, coarse-grained models, and generative models. It brings together researchers from computational chemistry, physics, applied maths, and ML to discuss advances and key challenges in transferability, reliability, scalability, and bridging timescales, connecting short-time dynamics with long-time conformational sampling and kinetic observables.
Self-assembly of materials: merging direct experiments with simulations at different resolutions and data science techniques
Workshop on the self-assembly of materials, focusing on bridging synthesis and modeling by merging direct experiments with multi-scale simulations and data science. It addresses the serendipitous nature of materials discovery and the lack of synthesis condition data. The event aims to summarize computational developments and discuss key challenges, including bridging simulations and experiments, tackling the multi-scale nature of self-assembly, and merging simulation with data science to understand molecular-level mechanisms of nucleation and phase transitions.
Challenges in ionic fluids: Theory, simulation, and experiment
Ionic fluids, such as electrolyte solutions and ionic liquids, are essential in biological and physical sciences but are challenging to understand due to their multiscale nature and the competition between short-range steric and long-range Coulomb interactions. This workshop brings together researchers in theory, simulation, and experiment to explore how recent advances—such as machine-learned potentials, classical density functional theory, and advanced spectroscopic techniques—can help tackle these major outstanding issues.
Current Topics in Theoretical Chemistry 2027
Workshop on current topics in theoretical chemistry, prioritizing areas that enhance fundamental understanding and contribute to academic communities in Taiwan and the broader Asian region. It highlights two critical fields: density functional theories, addressing fractional charge and spin errors; and dynamics simulations for revealing catalysis, solvation, and complex processes, including machine-learning-enabled simulations and nonadiabatic nuclear-electronic dynamics for coupled electronic-nuclear motions. It aims to share advanced research.
Machine Learning for Atomistic Simulations of Materials
This summer school focuses on the theoretical foundations and practical implementation of machine learning for atomistic simulations of materials. Lectures cover the construction of ML interatomic potentials, representations of atomic environments, learning algorithms, validation strategies, and applications to diverse materials classes, emphasizing the integration of ML with established atomistic simulation methods.
APS Global Physics Summit (Session 15.01.11: Interfacial charge, spin, and chemical dynamics in energy and quantum materials)
Interfacial charge, spin in energy and quantum materials, APS Global Physics Summit Apr 11-16 2027, Atlanta, GA, USA Dear colleagues, I would like to invite you to submit your abstract for the session on "Interfacial charge, spin, and chemical dynamics in energy and quantum…
Full announcement
Interfacial charge, spin in energy and quantum materials, APS Global Physics Summit Apr 11-16 2027, Atlanta, GA, USA Dear colleagues, I would like to invite you to submit your abstract for the session on "Interfacial charge, spin, and chemical dynamics in energy and quantum materials" (session 15.01.11) at the 2027 APS Global Physics Summit, to be held April 11-16 2027 in Atlanta Georgia, USA. A brief description of the Focus Session is below. I look forward to seeing you in Atlanta, Oliver Monti University of Arizona A deep understanding of spin, charge and energy transfer across materials interfaces is crucial for developing next-generation energy storage and conversion systems as well as novel electronic, spintronic and opto-electronic devices. These interfaces are the drivers of spin injection, charge separation, and charge transfer, which are essential for the functionality of the systems and devices. They are inherently complex and evolve under device operation, often constituting bottlenecks for device performance and sometimes leading to materials degradation and failure. The dynamic evolution of the atomic structure at the materials interface coupled with electron dynamics governs energy, spin, and charge transport through the interface. Developing an understanding of these interfacial dynamics is challenging both for imaging and spectroscopy in experiments and for computational simulations due to the multiple temporal and spatial scales as well as the types of interactions involved. This session highlights recent progress in theory and simulation methods and their application to modeling dynamics at solid-solid interfaces, including 2D materials, topological materials, chirality-induced spin selectivity, and solid-gas phase interfaces of relevance to energy and quantum materials, as well as experimental studies to be interpreted through or integrated with such computational approaches. We expect this session to bring together contributions from research on method development and its application to the simulations of charge, spin, and chemical dynamics and energy, charge, and spin transport through materials interfaces, including those of organic and hybrid organic/inorganic structures and devices. This session will include theory and method development for electron-phonon coupling, spin-orbit interactions, and excited state dynamics for solid surfaces and interfaces, and for machine-learning models for accelerated prediction of complex interfacial dynamics including non-adiabatic processes and quantum coherent phenomena. It will also include experimental studies that elucidate the spin and charge dynamics and transport at the interfaces. To join or leave the molecular-dynamics-news email list, go to: http://www.jiscmail.ac.uk/lists/molecular-dynamics-news.html
Fracture of Amorphous Materials Across the Scales
Workshop on reducing carbon emissions in scientific computing by applying the 4R strategy (Refuse, Reuse, Reduce, Repair) to the multiscale simulation of fracture in amorphous materials. It addresses challenges in interdisciplinary communication, collaborative multiscale modeling, and standardized FAIR data sharing through plenary talks, brainstorming, and hands-on tutorials.
Advances in Nanoferroic Phenomena
International conference on nanoferroic phenomena, covering ferroelectric, ferroelastic, multiferroic systems, with emphasis on synthesis, characterization, and theoretical modeling including first-principles calculations, molecular dynamics, and phase-field modeling.