@bioed.bsky.social๐ฃ๐Can electric fields reshape a #proteinโs energy landscape? โก Our review highlights simulations showing how EFs can shift conformational stability and energy barriers, influencing protein folding and interactions.๐๐https://shorturl.at/dfsBm
#MolecularDynamics
@purescience.newsBeyond the solvent fog: watching molecules dance in the crowd #Science #Chemistry #TheoreticalChemistry #timresolvedxray #liquidography #chemicalreaction #moleculardynamics #xraytechnique
@bioed.bsky.social๐จ๐กCan electric fields unravel proteins? โก Our review explores how simulations reveal EF-induced disruption of ฮฑ-helices and ฮฒ-sheets, sometimes driving unfolding along distinct pathways.๐๐https://shorturl.at/dfsBm
#ElectricFields #ProteinFolding #Biophysics #MolecularDynamics
@sarahrauscher.bsky.socialNew 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
@cervinkagroup.bsky.socialAnother 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
@bioexcelcoe.bsky.social๐ The ๐ฟ๐ฒ๐ด๐ถ๐๐๐ฟ๐ฎ๐๐ถ๐ผ๐ป ๐ฑ๐ฒ๐ฎ๐ฑ๐น๐ถ๐ป๐ฒ for our #workshop in Athens, Greece is tomorrow, ๐๐ฟ๐ถ๐ฑ๐ฎ๐ ๐ฎ๐ฑ๐๐ต ๐ฆ๐ฒ๐ฝ๐๐ฒ๐บ๐ฏ๐ฒ๐ฟ
Don't miss out and registerโก๏ธ bioexcel.eu/a9nq
@ezgikaraca.bsky.social
#ComputerSimulation #moleculardynamics #integrativemodelling #workflows #CryoEM
@pcavanderwel.bsky.socialArticle in the @rug.nl university newspaper with our colleague Siewert-Jan Marrink: ukrant.nl/magazine/een...
@oliv-ver.bsky.socialMolecular simulation is clearly my new obsession. I'm currently trying to simulate the behaviour of repetitive lncRNA๐งฌ within a nuclear cellular composition
#RNA #Biology #moleculardynamics
@informaq.bsky.socialUCLA 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.
@theinnovation.bsky.socialLaser-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 diamondโBC8โliquid triple point near 830 GPa.
doi.org/10.1016/j.xi...
#MolecularDynamics
@informaq.bsky.socialNorthwestern 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.
@mdrepo.bsky.socialMDRepo 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!