#metadynamics search results

Eυχές για χαρούμενες γιορτές! Και του χρόνου με ΥΓΕΙΑ! Σας ευχαριστούμε για την εμπιστοσύνη! #metadynamics #Καλα_Χριστουγεννα #Χριστουγεννα

Can the dynamic dance of sticker-spacer polymers unlock new insights into biological condensates? 🧬🔍 #Biophysics #Condensates #Metadynamics qeios.com/read/RMDC8N

⚙️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

We completed the morning session with talks from @PilarCossio2 on #metadynamics and ensemble reweighting using cryo-EM data

#python version of Metadynminer.py (#metadynamics viewer for @plumed_org and more) out in Bioinformatics doi.org/10.1093/bioinf…

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 pubs.acs.org/doi/10.1021/ac…

.@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. go.acs.org/aQD

🚨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 pubs.rsc.org/en/content/art…

We applied a metadynamics enhanced sampling technique and DAENN/DeepCV (our in-house developed machine learning library) to learn reaction coordinates of the reaction evolution of water oxidation on (001)-WO3 surface. #metadynamics #collectivevariables

We made the front page of Advanced Materials! "Atomic Scale Structure of Self-Assembled Lipidated Peptide Nanomaterials" 👇 doi.org/10.1002/adma.2… Well done to all involved! #Metadynamics #MolecularDynamics #AtomicForceMicroscopy #XrayFiberDiffraction #Peptides #Biomaterials

Στην #Metadynamics πιστεύουμε στην αξία της συμμετοχής σε κάθε εκλογική αναμέτρηση. Ευχαριστούμε ΠΟΛΥ ολες και όλους τους υποψηφίους που μας εμπιστεύτηκαν για το περιεχόμενο, τον στρατηγικό σχεδιασμό και την προώθηση και προβολή τους! ΚΑΛΗ ΕΠΙΤΥΧΙΑ!

Happy to share our @biorxivpreprint ! We characterised proline cis/trans states in an #IDP using #Metadynamics, #SAXS, and #NMR 🍝⚛️🧲🖥️ biorxiv.org/content/10.110… @bhu_vaibhav @FigueiredoAm @LS_Newton Stephen McCarthy Alethea Tabor @G_T_Heller @cdlorenz @DFlemmingHansen (1/3)

XTB #metadynamics simulation studies are can perform various tasks are much helpful in understanding chemical oxidation and degradation studies. #Vidyalab #MolecularSimulation #Bioinformatics #research

On MD, #metadynamics and #autoencoders by @guglielmo_ted at @VSCHT seminar #uhelna

Get a sneak peek inside #MetaDynamics #SpeakingSuccess with the #4MAT model that #MasterCoaches and #ProCoaches are applying right now to deliver a 20-minute presentation on any topics without notes! Loving this? Find out if this course is right for you ici.rocks/quiz

3️⃣ Innovative Approaches: We combined #metadynamics, replica exchange, and alchemical calculations to thoroughly sample RNA:YTH complex conformations, focusing on hydration dynamics 🌊

Conformational Fluctuations in #GTP_Bound_KRas: A #Metadynamics Perspective with Harmonic Linear Discriminant Analysis pubs.acs.org/doi/10.1021/ac… #current_issue #Computational_Biochemistry

#CrypticPockets Repository through Pocket Dynamics Tracking and #Metadynamics on Essential Dynamics Space: Applications to #Mcl1 #compchem pubs.acs.org/doi/10.1021/ac… #current_issue #Computational_Biochemistry

Exploring Conformational Dynamics of the Extracellular Venus flytrap Domain of the #GABAB Receptor: A Path-#Metadynamics Study pubs.acs.org/doi/10.1021/ac… @M_Reca #Current_issue #Computational_biochemistry

Protein dynamics in #drugdiscovery by #metadynamics by @zoecournia @cecamEvents

#Metadynamics as a Postprocessing Method for Virtual Screening with Application to the #Pseudokinase Domain of JAK2 pubs.acs.org/doi/10.1021/ac… @AnaSofiaNewton @Stefan_Krimmer @JorgensenWL @Yale #ASAP

#QMMM Well-Tempered #Metadynamics Study of the Mechanism of #XBP1 mRNA Cleavage by #Inositol Requiring Enzyme 1α #RNase pubs.acs.org/doi/10.1021/ac… @Eric_Chevet #current_issue #JCIM #compchem

Open Binding Pose #Metadynamics: An Effective Approach for the Ranking of Protein–Ligand Binding Poses #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @D_Lukauskis @marley_samways @BenjaminCossins @gervasiolab #vol62 #issue23 #JCIM #compchem

Proud to be part of this wonderful project @spiwokv @VSCHT #molecularsimulation #metadynamics #MachineLearning 🇮🇹🇨🇿

Mechanism of Small Molecules Inhibiting Activator #Protein-1 DNA Binding Probed with Induced Fit Docking and #Metadynamics Simulations pubs.acs.org/doi/10.1021/ac… #Current_issue #Pharmaceutical_modeling

Crystal polymorphism probed by #metadynamics by @barak_hirshberg @cecamEvents

Attilio Vargiu is first up on day 2 of the @BioExcelCoE summer school @SardegnaRs with enhanced-sampling methods. #moleculardynamics #metadynamics

Structure–Kinetics Relationships of Opioids from #Metadynamics and #MachineLearning Analysis #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @JanaShenLab Vol63 Issue7 #JCIM #compchem

Freezing H2O by #metadynamics by @nanophononics @cecamEvents

How #metadynamics changed his life and sampling of complex energy surfaces by @BerndEnsing @cecamEvents

We completed the morning session with talks from @PilarCossio2 on #metadynamics and ensemble reweighting using cryo-EM data

Unbinding Kinetics of Muscarinic M3 Receptor Antagonists Explained by #Metadynamics Simulations #MolecularDynamics #drugdesign pubs.acs.org/doi/10.1021/ac… @FraGalvani_96 @ScalviniLaura @alessio_lodola @andrrizzi Vol63 Issue9 #JCIM #PharmaceuticalModeling

On water in ligand binding in #metadynamics by @Narjes_Ansari @cecamEvents

Final day of #ccpbiosim2022, listening to Khaled (@Tench_KAMak) deliver his talk about performance metrics for CV based enhanced sampling! #compchem #metadynamics

CRISPR-Cas9 meets #metadynamics in the online talk of @palermo_lab @cecamEvents

Today, after a #PMX tutorial, a #metadynamics session at the @BioExcelCoE summer school - the temperature is going up not only outside in the @SardegnaRs sun but also in our workshop room!