#EnhancedSampling

BioExcel CoE

@bioexcelcoe.bsky.social

2 months ago

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 ...

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

Karel "CaCO3" Berka

@krapnik.bsky.social

2 months ago

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

Suman Chakrabarty

@sumanphyschem.bsky.social

2 months ago

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

BioExcel CoE

@bioexcelcoe.bsky.social

4 months ago

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

@arxivlens.bsky.social

9 months ago

Enhanced Sampling on Domain/Motif Level with Kinetic Accelerated Molecular Dynamics
Wei, H.
Paper
Details
#EnhancedSampling #KineticMD #MolecularDynamics

Giulia Palermo

@giuliapalermo.bsky.social

11 months ago

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