#MolecularDynamics
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tenuretracker.bsky.social
Freie Universitat Berlin (@freieuniversitaet.bsky.social) is hiring:
Research Assistant (Predoctoral) in Molecular Dynamics

#phd #chemsky #moleculardynamics
November 3, 2026 at 9:39 AM
microstructures.bsky.social
What secrets lie in the atomic arrangements of metallic melts?
Our Volume 6, Issue 1 cover review covers #synchrotron X-ray, in situ imaging, MD, AIMD, RMC, and ML potentials for liquid metal structure & solidification research.
#MetallicMelt #MolecularDynamics #MachineLearning #Microstructures
The structures of metallic melts are of utmost significance for understanding liquid properties, atomic dynamics, and solidification behaviors, including the formation of solidified microstructures. In recent years, with the continuous advancement of experimental techniques and numerical simulation methods, researchers have obtained deeper insights into the microscopic details of the liquid structure, the structure evolution, and the correlations between the liquid structure and the solidified microstructure. This article reviews the main experimental techniques and simulation methods employed in the study of metallic melt structures, as well as the pioneering findings in the field. High-energy synchrotron X-ray diffraction and in situ X-ray imaging techniques and their applications in elucidating the liquid structure and its evolution during solidification are introduced. Special attention is given to the development of synchrotron equipment. Simulation methods for analyzing melt structures include classical molecular dynamics (MD), ab initio molecular dynamics (AIMD), reversed Monte Carlo (RMC), and machine learning (ML), all of which have been applied to predict the atomic structures of metallic melts. The most recent progress in machine learning potentials or force fields is also introduced.
November 4, 2026 at 7:06 AM
aganitha.ai
We use physics-based #moleculardynamics (#MD) simulations across different #LNP formulations to investigate how multicomponent mixtures assemble, organize, and retain their RNA cargo.
October 26, 2026 at 12:29 PM
khodov.bsky.social
New from our lab in Langmuir! Combining NMR and molecular dynamics, we show that carbamazepine preferentially localizes at the lipid–water interface with minimal disruption of POPC bilayer structure.
doi.org/10.1021/acs....
#NMR #MolecularDynamics #NMRchat
Investigation of the Interactions of Carbamazepine with Lipid Membranes: Insights from Molecular Dynamics Simulations and NMR Experiments
Abstract. Carbamazepine (CBZ) is a widely used anticonvulsant whose pharmacological effects include state- and use-dependent inhibition of voltage-gated so
doi.org
October 27, 2026 at 5:22 AM
bioed.bsky.social
📣📃Can electric fields reshape a #protein’s energy landscape? ⚡ Our review highlights simulations showing how EFs can shift conformational stability and energy barriers, influencing protein folding and interactions.🔎👉https://shorturl.at/dfsBm
#MolecularDynamics
October 13, 2026 at 7:31 PM
purescience.news
Beyond the solvent fog: watching molecules dance in the crowd #Science #Chemistry #TheoreticalChemistry #timresolvedxray #liquidography #chemicalreaction #moleculardynamics #xraytechnique

https://purescience.news/read?id=235403905951858688
Beyond the solvent fog: watching molecules dance in the crowd
A technique called time-resolved X-ray liquidography has been used to shed precision light on the steps involved in a classic chemical reaction.
purescience.news
October 12, 2026 at 6:24 PM
bioed.bsky.social
🚨💡Can electric fields unravel proteins? ⚡ Our review explores how simulations reveal EF-induced disruption of α-helices and β-sheets, sometimes driving unfolding along distinct pathways.🔎👉https://shorturl.at/dfsBm

#ElectricFields #ProteinFolding #Biophysics #MolecularDynamics
October 9, 2026 at 9:29 PM
sarahrauscher.bsky.social
New preprint from our lab!

Generating Structural Ensembles of Disordered Proteins with Diffusion Models

Preprint: doi.org/10.64898/202...
Code: github.com/rauscher-lab...

#MachineLearning #MolecularDynamics #ComputationalBiophysics #IntrinsicallyDisorderedProteins
October 7, 2026 at 11:02 PM
cervinkagroup.bsky.social
Another exciting collaboration with our friends from @NUSingapore resulted in a @natcatal.nature.com paper about #nanoscopy imaging of #electrocatalysis not only for #hydrogen production. Read more in
doi.org/10.1038/s419...
#CompChem #moleculardynamics
Single-turnover optical imaging of nonfluorescent electrocatalysis - Nature Catalysis
A method is developed for the operando imaging of individual electrocatalytic turnovers at subparticle resolution — DELINE. Applied to surface water dissociation, this approach reveals nanoscale kinet...
doi.org
October 7, 2026 at 7:00 AM
irbbarcelona.org
🚀 #MD4SB kicks off today at #IRBBarcelona!

Coordinated by our Institute and led by Dr. Modesto Orozco, this €10M @horizoneu.bsky.social project brings together 25 partners from 8 countries to make #MolecularDynamics data and tools easier to access, share and reuse.

Welcome MD4SB partners! 🙌
October 6, 2026 at 9:46 AM
bioexcelcoe.bsky.social
🛑 The 𝗿𝗲𝗴𝗶𝘀𝘁𝗿𝗮𝘁𝗶𝗼𝗻 𝗱𝗲𝗮𝗱𝗹𝗶𝗻𝗲 for our #workshop in Athens, Greece is tomorrow, 𝗙𝗿𝗶𝗱𝗮𝘆 𝟮𝟱𝘁𝗵 𝗦𝗲𝗽𝘁𝗲𝗺𝗯𝗲𝗿

Don't miss out and register➡️ bioexcel.eu/a9nq

@ezgikaraca.bsky.social
#ComputerSimulation #moleculardynamics #integrativemodelling #workflows #CryoEM
September 24, 2026 at 8:11 AM
pcavanderwel.bsky.social
Article in the @rug.nl university newspaper with our colleague Siewert-Jan Marrink: ukrant.nl/magazine/een...

#Martini #moleculardynamics
Een perfecte digitale cel: de baanbrekende simulaties van Siewert-Jan Marrink
Dankzij de computersimulaties van moleculen die Siewert-Jan Marrink maakt, leren we meer over hoe cellen functioneren. ‘Je hebt altijd het gevoel dat je een soort ontdekkingsreiziger bent.'
ukrant.nl
September 23, 2026 at 11:00 AM
oliv-ver.bsky.social
Molecular simulation is clearly my new obsession. I'm currently trying to simulate the behaviour of repetitive lncRNA🧬 within a nuclear cellular composition
#RNA #Biology #moleculardynamics
September 17, 2026 at 3:18 PM
informaq.bsky.social
UCLA and Caltech researchers achieved 86.2% success controlling hydronium using Fourier Neural Operators, reducing sequence design time from 10 hours to 20 minutes. The approach enables exploration of quantum states for fundamental physics research.

#QuantumControl #MolecularDynamics #News
Fourier Neural Operators Enable Precision Control of Hydronium Molecules
quantumzeitgeist.com
September 15, 2026 at 6:10 PM
theinnovation.bsky.social
Laser-driven shock experiments and machine-learning simulations reveal anomalous melting via a transient liquid-like intermediate, with thermodynamic evidence compatible with the long-predicted BC8 carbon and a diamond–BC8–liquid triple point near 830 GPa.
doi.org/10.1016/j.xi...
#MolecularDynamics
September 12, 2026 at 2:26 AM
informaq.bsky.social
Northwestern researchers improved quantum simulations of molecular reactions, extending accurate modeling from 9 to 12 dimensions by refining wave function translations and addressing geometric phase challenges in complex systems.

#QuantumSimulation #MolecularDynamics #News
Quantum Simulations Achieve Enhanced Accuracy in Molecular Dynamics Modeling
quantumzeitgeist.com
September 9, 2026 at 12:46 AM
mdrepo.bsky.social
MDRepo is has exceeded 500K individual open access #MolecularDynamics trajectories and is rapidly approaching 80,000 entries.

We've received submissions containing ~20k entries and others with just a few - all contributions are welcome!
September 3, 2026 at 9:26 AM
garmonkz.bsky.social
Многомолекулярная модель оставила F⁻, Cl⁻ и Br⁻ в толще воды; у I⁻ сохранился лишь слабый поверхностный минимум. Поведение задаёт коллективная перестройка воды. Пока это расчёт модельной системы.
#InterfacialChemistry #MolecularDynamics
https://easy-tm.com/news/kollektivnye-vzaimodeystviya-uderzhali
Коллективные взаимодействия удержали большинство галогенидов в толще воды
Точная многомолекулярная модель оставила фторид, хлорид и бромид в объёме воды, а иодиду — лишь слабое предпочтение поверхности.
easy-tm.com
August 30, 2026 at 2:34 AM
myselfavijeet.bsky.social
Happy to share the publication of our work in @biophysj.bsky.social

🔗 doi.org/10.1016/j.bp...

We successfully captured the conformational transition of the SARS-CoV-2 spike protein.

#Biophysics #MolecularDynamics #SARSCoV2 #MembraneFusion #ProteinDynamics
August 28, 2026 at 2:07 PM
jgp.org
Using #MolecularDynamics, computational #electrophysiology, and single-channel recordings, Arcario, Cheng et al. identify a cryptic extracellular lateral fenestration in the pentameric ligand-gated #ionchannel, ELIC, that becomes the dominant cation conduction pathway.
rupress.org/jgp/article/...
August 27, 2026 at 6:00 PM
rupress.org
In @jgp.org: Using #MolecularDynamics, computational #electrophysiology, & single-channel recordings, Arcario et al identify a cryptic extracellular lateral fenestration in the pentameric ligand-gated #ionchannel, ELIC, that becomes the dominant cation conduction pathway
rupress.org/jgp/article/...
August 27, 2026 at 6:00 PM
nicolasn.bsky.social
An update on recent projects

#compchem #julia #moleculardynamics

youtu.be/YPeVkCJ8BRs
An update on recent projects
YouTube video by Prof Nicolas
youtu.be
August 17, 2026 at 1:24 AM
salsbblue.bsky.social
Six 200-ns simulations show how Aβ25–35 β-barrels disrupt POPC/POPG membranes: shallow barrels detach within 8–10 ns, deeper barrels remain embedded, and local effects reach ~1 nm while global thickness stays stable. 🎧 open.spotify.com/episode/6XZT... #MolecularDynamics
August 14, 2026 at 8:42 AM
digvijaylp.bsky.social
In implicit-solvent MD, small system sizes leave the GPU idle & running multiple jobs on the same GPU result in much slower speeds.
So how about "𝐜𝐚𝐫-𝐩𝐨𝐨𝐥𝐢𝐧𝐠" our 𝐌𝐃 𝐬𝐢𝐦𝐮𝐥𝐚𝐭𝐢𝐨𝐧𝐬?

chemrxiv.org/doi/abs/10.2...

#MolecularDynamics #CoarseGrain #SimulationPooling #GraphicsProcessingUnits #GPU #NVIDIA
Use of Non-Interacting Replicas for Increasing Sampling Efficiency in Implicit Solvent Coarse-Grained Molecular Dynamics Simulations | ChemRxiv
One solution to the insufficient sampling obtained in biomolecular simulations is coarse-graining, combining multiple atoms into single beads which interact through “effective” interactions, and implicit solvation, in which the solvent is not treated ...
chemrxiv.org
August 14, 2026 at 9:44 AM
intjextremmanuf.bsky.social
How do interacting abrasive grits affect GaN during grinding? #MolecularDynamics simulations and experiments show that appropriate grit spacing can reduce force, friction, stress, subsurface damage, and abrasive wear.

#IJEM #OpenAccess: doi.org/10.1088/2631...
Damage evolution and removal behaviors of GaN crystals involved in double-grits grinding
August 13, 2026 at 1:02 PM