Top Tweets for #EnhancedSampling
Happy to share the preprint of my latest work, "Multidimensional Temperature-Accelerated String Method: Sampling Multiple Transition Pathways and Slow Variables"
https://t.co/WwCq9FGx8j
#MolecularDynamics #EnhancedSampling #FreeEnergy #Biophysics #RareEvents
๐ Xmas Eve present for catalysis nerds ๐
New paper out in J. Catal.: protonation dynamics of ethanolโwater clusters in H-ZSM-5, using ML potentials + metadynamics.
Solvation, protons, free-energies...
๐ https://t.co/ypeqrcTMWB
#ML + #enhancedsampling keeps delivering ๐
๐ Based on Voronoi CV-based OPES DPLRMD, our new study reveals how electric fields & air-water interfaces switch glycine tautomerism mechanisms @JCIM_JCTC.
๐ Article: https://t.co/qAqTyX7hRv
๐ Data: https://t.co/EG8GfOrOtW
#compchem #machinelearning #enhancedsampling
Thrilled to join #ACSSpring2025 and meet my friends! Don't miss my talk on how #AI & #EnhancedSampling can describe gene editing & refine #cryoEM maps. Weโll be presenting our latest research on #CRISPR-associated transposon systems + other exciting advancements! #compchem #RNA
This summer we used #moleculardynamics simulations and #enhancedsampling to predict the solvation shell of a ribozyme! Results will be announced at the coming #CASP16 conference, to which we will attend to present our approach. Finger crossed ๐ค
CASP16 Abstract Book is online!
https://t.co/yFQBMaue1P
Dive into the latest advancements with the #CASP16 Abstract Book, showcasing groundbreaking methods from deep learning, AI-driven model refinement, RNA 3D structure predictions, and ligand docking strategies.
From AlphaFold innovations to unique machine learning approaches, this collection represents the cutting edge in structural biology!
๐จ New Paper ๐จ
"Potassium dependent structural changes in the selectivity filter of #HERG potassium channels"
๐
https://t.co/qbTNYelnCu
Well done @tobywilliamall1, @VandenbergJamie @EmelieJFlood @alastairstewart and everyone!
#EnhancedSampling #MolecularDynamics #HerG #CryoEM
A significant effort to understand the rapid inactivation of hERG channels lead by @VandenbergJamie @CarusL Mark Hunter and our collaborators @tobywilliamall1 @EmelieJFlood @Dr_BillyWN Karen Corbett, @alastairstewart Eduardo Perozo. Exciting times ahead!
https://t.co/2E8oTt0Rac
This letter (doi/10.1021/acs.jcim.4c00273) with Axel from @GroupParrinello is online in @JCIM_JCTC. Based on M06-2X, DeePKS, DeePMD, OPES and Voronoi CVs, we discovered a new proton transfer pathway for glycine tautomerism. #compchem #machinelearning #enhancedsampling
Check out our latest preprint on double-layer distribution of hydronium and hydroxide ions at air/oil-water interfaces after water autoionization (https://t.co/U3UFugdkxO). #compchem #machinelearning #enhancedsampling (1/2)
New preprint! A synergistic combination of machine learning of collective variables with transition path sampling, with visiting PhD student Jintu Zhang
https://t.co/8g8zqo4QNP #compchem #machinelearning #enhancedsampling (1/3)
๐ Check out this incredible thread by @GiEmmePi1 on our latest achievement in self-assembly of calixarene capsules using enhanced sampling techniques! A big shoutout to @plumed_org and @GMX_TWEET on which our work is built. #MD #EnhancedSampling๐ป
After a fascinating journey, our study on calixarene capsules is now our on @JPhysChem C! ๐งช Dive into the intricate assembly dynamics of calixarenes! Explained in this thread ๐ https://t.co/psEul0i3Nt
@RWTH @fuelsciencenter @UNIMORE_univ
#Assembly #Simulations #Chemistry
Here's the final version of the recent @angew_chem publication authored by @jncbala and me from @jncasr.
https://t.co/2Z5jyzbp7E
#SelfAssembly #SupramolecularPolymerization #compchem #MolecularDynamics #EnhancedSampling
Atomistic molecular dynamics study by @SrinathKompella and @jncbala of a supramolecular polymerization delineates its kinetic and thermodynamic states as well as the transition pathway between them.#SelfAssembly #compchem #EnhancedSampling https://t.co/SlDB0X7iDG
Atomistic molecular dynamics study by @SrinathKompella and @jncbala of a supramolecular polymerization delineates its kinetic and thermodynamic states as well as the transition pathway between them.#SelfAssembly #compchem #EnhancedSampling https://t.co/SlDB0X7iDG
Check out our recent work where we attempted to address fundamental questions on #EnzymeCatalysis through #ReactionDiscovery. Comments appreciated.
@GroupParrinello
@uraucci87
Prof. Maria Ramos, Dr. Rui Neves.
#EnhancedSampling #MachineLearning #compchem
https://t.co/jwB3pvT9DC
OneOPES combines the power of replica exchange simulations and CV-based enhanced sampling to bring to convergence complex biological systems. With #OneOPES, exploring the unexplored is no longer a daunting task. #MolecularDynamics #EnhancedSampling #LOTR ๐
J Chem. Theory Comput.
Rare Event Kinetics from Adaptive Bias Enhanced Sampling
@JCIM_JCTC #RareEvent #enhancedsampling #moleculardynamics @GroupParrinello
https://t.co/FHURIymLt9
@BerndEnsing unraveling some of the exciting research in our group at StatMech in Erice #compchem #CompChemUvA #ai #enhancedsampling
This Editorโs pick explains how to rigorously connect #FreeEnergy profiles from #EnhancedSampling #MolecularDynamics simulations to the activation free energy via a simple formula. Great work by @JDietschreit, Rafael Gomez-Bombarelli, et al. @mit_dmse
https://t.co/uHqMyl56Ky
J Chem. Theory Comput.
#EnhancedSampling Simulation Reveals How Solvent Influences Chirogenesis of the Intra-Molecular #DielsAlderReaction
@JCIM_JCTC @PKU1898 #MolecularDynamcis
https://t.co/9Mh8GL9M5O
J Chem. Theory Comput.
Exploration vs Convergence Speed in Adaptive-Bias #EnhancedSampling
@inve_michele @GroupParrinello @JCIM_JCTC
#BiasedSampling #moleculardynamics #collectivevariables #PhaseSpace
https://t.co/H28kX5fbS0
J Chem. Theory Comput.
Learning Efficient, Collective #MonteCarlo Moves with #VariationalAutoencoders
@JCIM_JCTC #autoencoders #collectivevariables #EnhancedSampling #BiasedSampling
https://t.co/0ccQ12Ay16
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