#EnhancedSampling
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giuliapalermo.bsky.social
Thrilled to join #ACSSpring2025 and meet my friends! Don't miss my talk on how #AI & #EnhancedSampling can describe gene editing & refine #cryoEM maps. We’ll be presenting our latest research on #CRISPR-associated transposon systems + other exciting advancements! #compchem #RNA
#compchem #RNA
March 23, 2025 at 7:33 PM
sumanphyschem.bsky.social
Glad to note that PathGennie appears among the "Most Read Articles" at JCTC! 😀

PathGennie: Rapid Generation of Rare Event Pathways via Direction-Guided Adaptive Sampling Using Ultrashort Monitored Trajectories: pubs.acs.org/doi/10.1021/...

#CompChem #RareEvent #EnhancedSampling #PathSampling
December 23, 2025 at 2:38 PM
bioexcelcoe.bsky.social
Join us for our next #webinar where we will provide an overview of the #GROMACS Tutorials Suite

We will cover different methods and installation of all the necessary software requirements

🗓️ 2 December 2025, 15:00 CET
✍️ bioexcel.eu/4m5m

#moleculardynamics #freeenergy #enhancedsampling
November 12, 2025 at 12:35 PM
krapnik.bsky.social
BTW: Transition energy is 118.43 kcal/mol in vacuo with OMol25's eSEN Conserving Small model.

Not that much - those Christmas cookie eating should do the job... :)

#theochem #compchem #chemsky ⚛️🧪 #RareEvent #EnhancedSampling #PathSampling #PhysChem #chemchat #Chemistry #ChemBio #EdTech
December 26, 2025 at 10:09 PM
bioexcelcoe.bsky.social
Join us next week for our #webinar on "Mastering the Accelerated Weight Histogram method"

🗓️ 20 January 2026, 15:00 CET
✍️ bioexcel.eu/5t76

We'll present 2 new tutorials covering AWH implementation in #GROMACS

Suitable for novice and advanced users

#moleculardynamics #enhancedsampling
Webinar: Mastering the Accelerated Weight Histogram Method: from Principles to Practice (2026-01-20)
Date: 20 January 2026 Time: 15:00 CET Registration Abstract The Accelerated Weight Histogram method (AWH) is an enhanced sampling technique for molecular dynamics simulations, capable of speeding up ...
bioexcel.eu
January 12, 2026 at 10:14 AM
arxivlens.bsky.social
Enhanced Sampling on Domain/Motif Level with Kinetic Accelerated Molecular Dynamics
Wei, H.
Paper
Details
#EnhancedSampling #KineticMD #MolecularDynamics
June 15, 2025 at 11:36 AM
myselfavijeet.bsky.social
Happy to share the preprint of my latest work, "Multidimensional Temperature-Accelerated String Method: Sampling Multiple Transition Pathways and Slow Variables"
chemrxiv.org/doi/full/10....

#MolecularDynamics #EnhancedSampling #FreeEnergy #Biophysics #RareEvents
Multidimensional Temperature-Accelerated String Method: Sampling Multiple Transition Pathways and Slow Variables | ChemRxiv
The finite-temperature string (FTS) method identifies transition pathways between known metastable states in a selected collective-variable (CV) space, thereby reducing computational cost by focusing sampling along the pathway. Biomolecular transitions, ...
chemrxiv.org
July 11, 2026 at 6:53 AM