#MolecularSimulation

@bioexcelcoe.bsky.social

1 month ago

⭐️ Registration and Abstract submission is open for the "3rd BioExcel Conference on Advances in Biomolecular Simulations"

🗓️ 27 - 30 September 2026
📍 Brno, Czechia
ℹ️ More info: bioexcel.eu/hzr0

#molecularsimulation #moleculardynamics #AI #compchem #drugdesign #molecule #computing #conference

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Brian N. Siegelwax

@bsiegelwax.bsky.social

2 months ago

The Dracarys Award: Classiq Quantum AI For Withstanding The Quantum Dragon's Relentless Assault

The Dracarys Award: Classiq Quantum AI

For withstanding The Quantum Dragon’s relentless assault, I do hereby proclaim Classiq Quantum AI the fourth recipient of The Dracarys Award.

bsiegelwax.substack.com/p/the-dracar...

#QuantumComputing #MolecularSimulation #ComputationalChemistry #QuantumAI

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Computational and Structural Biotechnology Journal (CSBJ)

@csbj.org

3 months ago

Impact of water models on the structure and dynamics of enzyme tunnels. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2024.10.051

🔗Impact of water models on the structure and dynamics of enzyme tunnels. Computational and Structural Biotechnology Journal, DOI: doi.org/10.1016/j.cs...

📚CSBJ: www.csbj.org

#ComputationalBiology #MolecularDynamics #Enzymology #StructuralBiology #ProteinEngineering #Biophysics #MolecularSimulation

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Max Planck Institute of Molecular Plant Physiology 🌱🧪

@mpi-mp-potsdam.bsky.social

4 months ago

Picture of two smiling men in an office building. The left is Dirk Walther, the right is Mehdi Davari.

Today we had the pleasure to welcome Mehdi Davari from @ipbhalle.bsky.social at our institute and listen to his captivating talk about #MolecularSimulation and #MachineLearning strategies to accelerate #protein and #enzyme design. Thanks a lot for your visit! 🌱

Thanks to Dirk Walther for hosting 👏

8 2 0 0

Computational and Structural Biotechnology Journal (CSBJ)

@csbj.org

5 months ago

When does molecular dynamics improve RNA models? Insights from CASP15 and practical guidelines. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.10.003

🔗 When does molecular dynamics improve RNA models? Insights from CASP15 and practical guidelines. Computational and Structural Biotechnology Journal, DOI: doi.org/10.1016/j.cs...

📚 CSBJ: www.csbj.org

#RNA #StructuralBiology #ComputationalBiology #Bioinformatics #MolecularSimulation #Biophysics

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HigherJobz

@higherjobz.bsky.social

5 months ago

Postdoctoral in Molecular Simulation at IIT Kanpur – Apply Now HigherJobz Apply for a Project Postdoctoral Fellow at IIT Kanpur in AI-driven molecular simulation. Full-time contract. Deadline 15 Oct 2025. Apply now!

#Postdoctoral Fellow – IIT Kanpur, India
Funded AI4Science Project | Focus: #MolecularSimulation & AI in Surfactant Design
Eligibility: PhD in Physics, Chemistry, or Chemical Engineering
Deadline: 15 Oct 2025
Details: higherjobz.com/postdoc-mole...
#Postdoc #IndiaJobs #ResearchJobs #AcademicJobs

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The Science Matters

@tscimat.bsky.social

5 months ago

SHARC-VQE: Simplified Hamiltonian approach with refinement and correction enabled variational quantum eigensolver for molecular simulation Quantum computing is finding increasingly more applications in quantum chemistry, particularly to simulate electronic structure and molecular properties of simp

Research: pubs.aip.org/aip/jcp/arti...
The Journal of Chemical Physics, @AIP_Publishing

#aippublishing #drugdiscoverywithquantumcomputers #iitkharagpur #india #molecularsimulation #quantumchemistryalgorithm #quantumcomputing #variationalquantumeigensolver

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Andrew Plested

@andrewplested.bsky.social

9 months ago

Important work. Also rare (and welcome!) to see authors of #singlemolecule studies offering such a broad perspective.

We think most systems obey #detailedbalance so these mechanisms that demonstrate exceptions are very interesting.

#biophysics #molecularsimulation

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Pure Science

@purescience.news

9 months ago

Researchers Used a One-Atom Quantum Computer to Simulate Real Molecules Over Time The team says their method is a million times more resource-efficient than standard quantum approaches. When a molecule absorbs light, it undergoes a whirlwind of quantum-mechanical transformations. Electrons...

Researchers Used a One-Atom Quantum Computer to Simulate Real Molecules Over Time #Science #Physics #QuantumPhysics #QuantumComputing #MolecularSimulation #InnovativeTechnology

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BIST-Barcelona Institute of Science and Technology

@bist.eu

10 months ago

Over 100 experts in #MolecularSimulation coordinated by @irbbarcelona.org, publish in @naturemethods.bsky.social
advocating the implementation of the #FAIRprinciples in #MolecularDynamics data management.

“We must treat data as a shared resource for science”, Dr Modesto Orozco.
bit.ly/3EVXR5Y

6 3 0 0

IRB Barcelona

@irbbarcelona.org

10 months ago

Más de 100 expertos, coordinados desde el #IRBBarcelona, reclaman que los datos en simulación molecular se ajusten a los principios 'Fair': accesibles, interoperables, fáciles de encontrar y reutilizables.

📰 @lavanguardia.com

🔗 https://f.mtr.cool/ncjierxuzt

#IRBScience #MolecularSimulation

🧪

8 5 0 1

Computational and Structural Biotechnology Journal (CSBJ)

@csbj.org

1 year ago

📝 Call for Papers: Special Issue on "Mechanistic insights into membrane protein dynamics and allostery: implications in drug discovery"

🔗Link to the 'Call for Papers': www.csbj.org/allostery

#membraneproteins #proteindynamics #drugdiscovery #molecularsimulation @alphafold.bsky.social