#MolecularSimulation
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irbbarcelona.org
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

🧪
May 2, 2025 at 7:31 AM
bist.eu
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
May 7, 2025 at 10:43 AM
bioexcelcoe.bsky.social
⭐️ 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
January 19, 2026 at 11:08 AM
irbbarcelona.org
Over 100 experts in #MolecularSimulation, coordinated by #IRBBarcelona, have published an article in @naturemethods.bsky.social advocating for a paradigm shift in #MolecularDynamics data management.

Read more here ➡️ https://f.mtr.cool/prgasqrqyx

📌 DOI: 10.1038/s41592-025-02635-0

#IRBScience 🧪
April 30, 2025 at 9:02 AM
bioexcelcoe.bsky.social
Happening today!

"Conformational ensembles of intrinsically disordered regions and proteins"
🗓️ 26 May 2026, 15:00 CET
✍️ bioexcel.eu/ma7v

@lindorfflarsen.bsky.social
#ComputerSimulation #proteins #machinelearning #molecularsimulation
Webinar: Conformational ensembles of intrinsically disordered regions and proteins (2026-05-26)
Date: 26 May 2026 Time: 15:00 CET Registration Abstract Intrinsically disordered proteins and regions (collectively IDRs) are pervasive across proteomes in all kingdoms of life, help shape biological...
bioexcel.eu
May 26, 2026 at 8:03 AM
informaq.bsky.social
Azulene Labs raised $3.4M for AI models trained on quantum-mechanical data for molecular simulation, achieving 100× computational efficiency and 200× cost reduction while ensuring physically accurate predictions for drug discovery and materials.

#QuantumAI #MolecularSimulation #News
Azulene Labs Secures $3.4M Pre-Seed for Physics-Grounded AI Chemistry Models
quantumcomputingreport.com
September 25, 2026 at 10:21 AM
mpi-mp-potsdam.bsky.social
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 👏
Picture of two smiling men in an office building. The left is Dirk Walther, the right is Mehdi Davari.
November 12, 2025 at 2:33 PM
bioexcelcoe.bsky.social
Join us for our #webinar next week where @lindorfflarsen.bsky.social will talk about studying intrinsically disordered regions and proteins using molecular simulations

🗓️ 26 May 2026, 15:00 CET
✍️ bioexcel.eu/ma7v

#ComputerSimulation #proteins #IDRs #machinelearning #molecularsimulation
Webinar: Conformational ensembles of intrinsically disordered regions and proteins (2026-05-26)
Date: 26 May 2026 Time: 15:00 CET Registration Abstract Intrinsically disordered proteins and regions (collectively IDRs) are pervasive across proteomes in all kingdoms of life, help shape biological...
bioexcel.eu
May 19, 2026 at 10:27 AM
andrewplested.bsky.social
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
June 11, 2025 at 3:22 PM
csbj.org
🔗 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
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
October 8, 2025 at 12:25 AM
purescience.news
Researchers Used a One-Atom Quantum Computer to Simulate Real Molecules Over Time #Science #Physics #QuantumPhysics #QuantumComputing #MolecularSimulation #InnovativeTechnology
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...
purescience.news
May 20, 2025 at 11:45 PM
csbj.org
📝 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
December 9, 2024 at 10:21 AM
bsiegelwax.bsky.social
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
The Dracarys Award: Classiq Quantum AI
For Withstanding The Quantum Dragon's Relentless Assault
bsiegelwax.substack.com
December 16, 2025 at 3:35 PM
csbj.org
🔗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
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
November 16, 2025 at 2:55 PM
informaq.bsky.social
Researchers demonstrated quantum circuit learning can enhance molecular energy predictions when integrated into classical neural networks, achieving improved accuracy for smaller molecular systems with room for further optimization.

#QuantumML #MolecularSimulation #Research
Quantum Circuit Learning for Molecular Energy Prediction in Neural Network Potentials
arxiv.org
July 31, 2026 at 3:54 AM
hanna-breunig.bsky.social
Our newest postdoc Tanumoy is a rockstar btw. Learn more about why #hydrogen #embrittlement happens in alloys!

www.linkedin.com/posts/tanumoy-banerjee-4199a9137_hydrogen-diffusion-embritlement-activity-7273074242039033857-0d-F?utm_source=share&utm_medium=member_android
Tanumoy Banerjee on LinkedIn: #hydrogen #diffusion #embritlement #molecularsimulation #nickelsuperalloy…
Excited to share another part of my PhD work, recently published in 'Fuel' titled "Hydrogen diffusion induced dislocation transformations in a nickel…
www.linkedin.com
December 12, 2024 at 11:45 PM
newsletter-tf.bsky.social
Quantum Leap in Molecular Simulation: 12,635 Atoms Modeled

Researchers used quantum-classical computing to simulate 12,635 atoms, a 40x increase in size and 210x accuracy gain.

['#QuantumComputing', '#MolecularSimulation', '#Chemis...

https://newsletter.tf/quantum-computing-simulates-12635-atoms/
12,635 Atom Molecular Simulation Achieved with Quantum Computing
June 1, 2026 at 10:52 PM
informaq.bsky.social
CENTRE NATIONAL DE LA RECHERCHE SCIENTIFIQUE patent filing applies quantum computers with hybrid systems to pinpoint molecular entities at protein binding sites through novel Hamiltonian-based encoding methods.

#QuantumChemistry #QuantumComputing #MolecularSimulation
Quantum Computing Method for Determining Molecular Binding Site Locations
patentcenter.uspto.gov
June 26, 2026 at 7:58 AM
informaq.bsky.social
LLM-driven evolutionary program synthesis discovered quantum error-correcting codes with exact distance 5-6 for molecular simulation, achieving 4.2-5.0× fewer qubits and 3.4-8.2× lower logical-failure rates than conventional surface codes.

#QuantumErrorCorrection #MolecularSimulation #Research
Evolving Quantum Error-Correcting Encodings for Molecular Simulation
arxiv.org
June 25, 2026 at 1:46 AM
informaq.bsky.social
New oracle-free quantum algorithm achieves scalable T-gate advantage for simulating nonadiabatic molecular dynamics, enabling more efficient quantum circuits for modeling complex chemical reactions with diabatic Hamiltonian operators.

#QuantumAlgorithms #MolecularSimulation #News
Oracle-Free Quantum Algorithm for Efficient Nonadiabatic Molecular Dynamics Simulation
iq.fp2.dev
April 24, 2026 at 4:23 PM
higherjobz.bsky.social
#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
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!
higherjobz.com
October 2, 2025 at 4:21 AM
horaciops.bsky.social
Looking forward to comparisons, experiences, and pointers to similar tools. #ComputationalChemistry #Enzymology #QMMM #MachineLearning #MolecularSimulation #MLforScience #ReactionMechanisms #DrugDiscovery #HPC #ChemRxiv 🧵 12/12
January 5, 2026 at 8:06 AM
azoai.bsky.social
1/2. 🔬💡🤖 Revolutionizing molecular simulations! AI. www.azoai.com/news/2024051... #AI #DeepLearning #MolecularSimulation #Science #Innovation #Research #Technology #MaterialsScience #DrugDiscovery #MachineLearning @natureportfolio.bsky.social
DPA-1: A Deep Potential Model for Molecular Simulation
Researchers introduced DPA-1, a deep potential model with a gated attention mechanism, for representing atomic system conformation and chemical spaces. DPA-1 demonstrated superior performance in learn...
www.azoai.com
May 16, 2024 at 2:29 AM
tscimat.bsky.social
Research: pubs.aip.org/aip/jcp/arti...
The Journal of Chemical Physics, @AIP_Publishing

#aippublishing #drugdiscoverywithquantumcomputers #iitkharagpur #india #molecularsimulation #quantumchemistryalgorithm #quantumcomputing #variationalquantumeigensolver
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
pubs.aip.org
September 17, 2025 at 3:20 PM