Top Tweets for #MetaDynamics
🚨 Excited to share our new paper in @JPhysChem Lett.!
👉 https://t.co/I9yPKoUsVy
Water autoionization (2H₂O ⇌ H₃O⁺ + OH⁻) behaves very differently in nanopores. Using a #machinelearning potential trained on density-corrected #DFT (DNN@DC‑r²SCAN) in #metadynamics simulations (@plumed_org) with #NuclearQuantumEffects, we map where water prefers to dissociate. 🌊
✅ Wall chemistry matters. With weak, graphene‑like walls, OH⁻ is destabilized at the interface, so dissociation is favored in the subsurface. With stronger, more interactive walls, interfacial and subsurface states become nearly isoenergetic, reducing layer selectivity.
✅ Water self-ions behave differently. H₃O⁺ keeps a robust interfacial preference, while OH⁻ switches coordination/topology between interfacial and subsurface layers.
✅ Flexibility tunes reactivity. Mechanically flexible pores lower the entropic penalty and reduce the autoionization barrier by ~1.4 kcal/mol, suggesting that nanoscale “breathing” can modulate reactivity in real time.
We believe that these insights can provide molecular‑level design rules for engineering dynamic nanoscale interfaces, suggesting various knobs to tune local pH, proton transport, and charge transfer in catalysis, electrochemical energy storage, and membrane/separations technologies.
👏 Congratulations to Saswata (@quantum_winger) and Suman (@SSuman_24) for leading this project!
🙏 Big thanks to @NSF and @SchmidtFutures for funding and to @ACCESSforCI and @NERSC for providing computational resources!
@UCSanDiego @UCSDPhySci @UCSDChemBiochem @HDSIUCSD @SDSC_UCSD
Can the dynamic dance of sticker-spacer polymers unlock new insights into biological condensates? 🧬🔍 #Biophysics #Condensates #Metadynamics
https://t.co/edeOgKY6AK
⚙️To boost simulation power, we’ve coupled CpHMD with @plumed_org for enhanced sampling with #metadynamics — critical to fully explore the complex landscape of flexible RNA oligomers.
🌟 Aden Rana, DC7, has begun his 1st secondment at @UniOfSurrey with Anh Phan’s guidance! 🎓 He’ll gain hands-on skills in the #metadynamics method, exploring complex systems through practice. Let’s cheer him on in this exciting journey! 👏
📸 by Aden
#MSCA #HorizonEU
I just published Introducing Holonic Metadynamics https://t.co/4KzzPxyHi1
#metaphysics #quantumphysics #holism #metadynamics #gestalt #plasmaintelligence #consciousness
We completed the morning session with talks from @PilarCossio2 on #metadynamics and ensemble reweighting using cryo-EM data
#python version of https://t.co/8rSjz4kyqG (#metadynamics viewer for @plumed_org and more) out in Bioinformatics https://t.co/Ixjy69zrbq
Adv multiscale simulation software predicting protein-ligand (un)binding kinetics for real systems
SEEKR now powered by #metadynamics (+ QM + MD + BD + milestoning)
k_on, k_off & deltaG for thr-tyr kinase
Collab w/ @SHIONOGI_JP @a_anand_ojha
https://t.co/dVoD2yU6rm
.@piompons, Miroslav Krepl, @sponer_lab, & @BussiGio investigate the role of #m6A in #RNA recognition! #metadynamics, replica exchange, and alchemical calculations combined to sample RNA:YTH complex conformations, focusing on hydration dynamics.
https://t.co/mcFXRbIBug
🚨New Paper🚨
#MolecularDynamics enhanced by bias exchange #metadynamics to study the #adsorption of #Amylin on #graphene surfaces.
Years of work by Alexa Kamboukas and the MMS group; @PatrickCharchar Prof Irene Yarovsky and @dr_neve
https://t.co/vQuKE6zRuO
New paper in @PNASNews on the simulation study of the pathway and rate-limiting step of the phosphate release from actin filaments #actinfilament #metadynamics @yihangw789 @NIH
Thrilled to have our article featured on the cover of @ChemicalScience! We elucidate the mechanism of ArX oxidative addition to Pd nanoparticles.
With @AnanikovLab and @SergeyMKozlov
#CompChem #Nanoparticles #CrossCoupling #DFT #Metadynamics
https://t.co/LZO7AjrPrV
We made the front page of Advanced Materials!
"Atomic Scale Structure of Self-Assembled Lipidated Peptide Nanomaterials"
👇
https://t.co/VDhnzP2laT
Well done to all involved!
#Metadynamics #MolecularDynamics #AtomicForceMicroscopy #XrayFiberDiffraction #Peptides #Biomaterials
Is the oxidative addition of ArX to Pd nanoparticles possible? What is the mechanism and the active center? See our new study in @ChemicalScience. With @AnanikovLab and @SergeyMKozlov #CompChem #Nanoparticles #CrossCoupling #DFT #Metadynamics
https://t.co/LZO7AjrhCn
Effect of Anchoring Dynamics on Proton-Coupled Electron Transfer in the Ru(bda) Coordination Oligomer on a Graphitic Surface (@DarioCalvani, Francesco Buda and co-workers at @UniLeiden) #OpenAccess #CompChem #Catalysis #AIMD #DFT #metadynamics https://t.co/cHVCINEmYl
Speaking at the 101st IUVSTA workshop in Maresias, Brazil and putting the (Orbi)"SIMS" in RNA simulations.
Thank you @guferraz_ and @iuvsta for the speaker invitation.
#OrbiSIMS #RNA #StructureBiology #Metadynamics
The proofs have been accepted and our full paper is now online.
Atomic Scale Structure of Self-Assembled Lipidated Peptide Nanomaterials 👇
https://t.co/VDhnzP2laT
Well done everyone!
@dr_neve
@MonashUni @RMIT
#MolecularDynamics #Metadynamics #AtomicForceMicroscopy
New paper in @J_A_C_S by @BohakYoon on unraveling the key influence of amino acid ionic liquid anions on CO2 capture. @UChicago @UChiChemistry @IBD_UChicago https://t.co/u0eUmETm8I #CO2Capture #AminoAcid #IonicLiquid #CompChem #AIMD #metadynamics
Some highlights from the #metadynamics tutorial at the #EGU Workshop on Computational Methods in Atmospheric New Particle formation. @LAPI_epfl @cstacc @unilille_ @epflENAC
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