How strongly does lithium interact with #2D #nanosheets?
This study uses a continuum #LennardJones model to quantify Li adsorption, identifying graphene and h-BN as having the strongest van der Waals interactions.
#OpenAccess in #NanotechnologyReviews: doi.org/10.1515/ntre...
#MolecularModeling
This study uses a continuum #LennardJones model to quantify Li adsorption, identifying graphene and h-BN as having the strongest van der Waals interactions.
#OpenAccess in #NanotechnologyReviews: doi.org/10.1515/ntre...
#MolecularModeling
September 25, 2026 at 4:15 AM
How strongly does lithium interact with #2D #nanosheets?
This study uses a continuum #LennardJones model to quantify Li adsorption, identifying graphene and h-BN as having the strongest van der Waals interactions.
#OpenAccess in #NanotechnologyReviews: doi.org/10.1515/ntre...
#MolecularModeling
This study uses a continuum #LennardJones model to quantify Li adsorption, identifying graphene and h-BN as having the strongest van der Waals interactions.
#OpenAccess in #NanotechnologyReviews: doi.org/10.1515/ntre...
#MolecularModeling
🚀 Just published a new blog post on Chai-1: an open alternative to AlphaFold3 for commercial molecular modeling!
🔗 Read more: neurosnap.ai/blog/post/in...
#MolecularModeling #Chai1 #AlphaFold3 #DrugDiscovery #Neurosnap #AI #Biotech
🔗 Read more: neurosnap.ai/blog/post/in...
#MolecularModeling #Chai1 #AlphaFold3 #DrugDiscovery #Neurosnap #AI #Biotech
Introducing Chai-1: A Commercial Alternative to AlphaFold3
Chai-1 is a powerful molecular structure prediction model, now available through Neurosnap for commercial use. Learn how Chai-1 rivals AlphaFold3 in accuracy while offering more flexible access for re...
neurosnap.ai
November 28, 2024 at 9:33 AM
🚀 Just published a new blog post on Chai-1: an open alternative to AlphaFold3 for commercial molecular modeling!
🔗 Read more: neurosnap.ai/blog/post/in...
#MolecularModeling #Chai1 #AlphaFold3 #DrugDiscovery #Neurosnap #AI #Biotech
🔗 Read more: neurosnap.ai/blog/post/in...
#MolecularModeling #Chai1 #AlphaFold3 #DrugDiscovery #Neurosnap #AI #Biotech
GitHub - NVIDIA-Digital-Bio/nvMolKit: A high-performance, GPU-accelerated library for key computational chemistry tasks, such as molecular similarity, conf... #nvidia #nvmolkit #molecularmodeling #compchem #morgan #fingerprints #tanimoto #mmff #rdkit #gpu #conformergeneration #minimization
September 16, 2025 at 5:55 AM
One-shot design of functional protein binders with BindCraft #bindcraft #protein #design #molecularmodeling #modeling #ppis #alphafold2
September 1, 2025 at 6:52 AM
New code for evaluating ligand strain calculation #molecularmodeling #ligand #strain #energy #conformation #rdkit #strainrelief
July 7, 2025 at 6:38 AM
🔗 Multiscale molecular modeling of chromatin with MultiMM: From nucleosomes to the whole genome. Computational and Structural Biotechnology Journal, DOI: doi.org/10.1016/j.cs...
📚 CSBJ: www.csbj.org
#Chromatin #ComputationalBiology #Genomics #MolecularModeling #Biophysics #StructuralBiology
📚 CSBJ: www.csbj.org
#Chromatin #ComputationalBiology #Genomics #MolecularModeling #Biophysics #StructuralBiology
November 17, 2025 at 7:05 PM
🔗 Multiscale molecular modeling of chromatin with MultiMM: From nucleosomes to the whole genome. Computational and Structural Biotechnology Journal, DOI: doi.org/10.1016/j.cs...
📚 CSBJ: www.csbj.org
#Chromatin #ComputationalBiology #Genomics #MolecularModeling #Biophysics #StructuralBiology
📚 CSBJ: www.csbj.org
#Chromatin #ComputationalBiology #Genomics #MolecularModeling #Biophysics #StructuralBiology
🔗 Integrating AlphaFold pLDDT Scores into CABS-flex for enhanced protein flexibility simulations. Computational and Structural Biotechnology Journal, DOI: doi.org/10.1016/j.cs...
📚 CSBJ: www.csbj.org
#Biophysics #ProteinDynamics #AlphaFold #CABSflex #StructuralBiology #MolecularModeling
📚 CSBJ: www.csbj.org
#Biophysics #ProteinDynamics #AlphaFold #CABSflex #StructuralBiology #MolecularModeling
October 20, 2025 at 10:46 PM
🔗 Integrating AlphaFold pLDDT Scores into CABS-flex for enhanced protein flexibility simulations. Computational and Structural Biotechnology Journal, DOI: doi.org/10.1016/j.cs...
📚 CSBJ: www.csbj.org
#Biophysics #ProteinDynamics #AlphaFold #CABSflex #StructuralBiology #MolecularModeling
📚 CSBJ: www.csbj.org
#Biophysics #ProteinDynamics #AlphaFold #CABSflex #StructuralBiology #MolecularModeling
🔗 AlphaFold3 prediction of protein-protein complex: Is it ready for thermodynamic analysis?. Computational and Structural Biotechnology Journal, DOI: doi.org/10.1016/j.cs...
📚 CSBJ: www.csbj.org
#AlphaFold3 #ProteinDesign #MolecularModeling #ComputationalBiology #StructuralBiology #Thermodynamics
📚 CSBJ: www.csbj.org
#AlphaFold3 #ProteinDesign #MolecularModeling #ComputationalBiology #StructuralBiology #Thermodynamics
October 19, 2025 at 8:08 PM
🔗 AlphaFold3 prediction of protein-protein complex: Is it ready for thermodynamic analysis?. Computational and Structural Biotechnology Journal, DOI: doi.org/10.1016/j.cs...
📚 CSBJ: www.csbj.org
#AlphaFold3 #ProteinDesign #MolecularModeling #ComputationalBiology #StructuralBiology #Thermodynamics
📚 CSBJ: www.csbj.org
#AlphaFold3 #ProteinDesign #MolecularModeling #ComputationalBiology #StructuralBiology #Thermodynamics
🚀 Sponsorship opportunities still available
📍 Lyon, France | 14–16 October 2026
Registration opening soon. Stay tuned for further announcements!
#CGML2026 #MachineLearning #MolecularModeling #CoarseGrained #DrugDiscovery #Formulations #MaterialsScience
📍 Lyon, France | 14–16 October 2026
Registration opening soon. Stay tuned for further announcements!
#CGML2026 #MachineLearning #MolecularModeling #CoarseGrained #DrugDiscovery #Formulations #MaterialsScience
June 7, 2026 at 10:38 AM
🚀 Sponsorship opportunities still available
📍 Lyon, France | 14–16 October 2026
Registration opening soon. Stay tuned for further announcements!
#CGML2026 #MachineLearning #MolecularModeling #CoarseGrained #DrugDiscovery #Formulations #MaterialsScience
📍 Lyon, France | 14–16 October 2026
Registration opening soon. Stay tuned for further announcements!
#CGML2026 #MachineLearning #MolecularModeling #CoarseGrained #DrugDiscovery #Formulations #MaterialsScience
#MoML @ MIT just kicked off. It’s cool to see so many people excited about #ML and #molecularmodeling. Let’s see what un-“folds” next!
Our 🦋 #peleke-1 paper was accepted this year and the poster is in spot #13.
#molecules #ai #llm #plm #bioinformatics #computationalbiology #biochemistry
Our 🦋 #peleke-1 paper was accepted this year and the poster is in spot #13.
#molecules #ai #llm #plm #bioinformatics #computationalbiology #biochemistry
October 22, 2025 at 2:09 PM
#MoML @ MIT just kicked off. It’s cool to see so many people excited about #ML and #molecularmodeling. Let’s see what un-“folds” next!
Our 🦋 #peleke-1 paper was accepted this year and the poster is in spot #13.
#molecules #ai #llm #plm #bioinformatics #computationalbiology #biochemistry
Our 🦋 #peleke-1 paper was accepted this year and the poster is in spot #13.
#molecules #ai #llm #plm #bioinformatics #computationalbiology #biochemistry
Human-in-the-loop turns raw models into smarter, creative science—experienced chemists guide edge cases, interactivity and visualization steer breakthroughs 🧠⚗ Read more → link. #molecularmodeling #humanaicollaboration
Idées Moléculaires ↗ idees.moleculair.es/humanloop
Idées Moléculaires ↗ idees.moleculair.es/humanloop
Human-in-the-Loop: Where Molecular Modeling Finds Its Edge | Idées Moléculaires
idees.moleculair.es
October 21, 2025 at 5:29 PM
Human-in-the-loop turns raw models into smarter, creative science—experienced chemists guide edge cases, interactivity and visualization steer breakthroughs 🧠⚗ Read more → link. #molecularmodeling #humanaicollaboration
Idées Moléculaires ↗ idees.moleculair.es/humanloop
Idées Moléculaires ↗ idees.moleculair.es/humanloop
"When things go wrong, I get abstract art"-Kevin Boyd (@Scal44) #MolecularModeling #RealMembranesHaveCurves
December 3, 2024 at 4:04 PM
"When things go wrong, I get abstract art"-Kevin Boyd (@Scal44) #MolecularModeling #RealMembranesHaveCurves
My first post and I would like to plug my project - pharmacophore-toolkit. I thought others in the #cheminformatics, #molecularmodeling, #drugdiscovery, or the #chemsky #compchem community would find it helpful. github.com/tlint101/pha...
GitHub - tlint101/pharmacophore-toolkit: Generate simple pharmacophore models from RDKit
Generate simple pharmacophore models from RDKit. Contribute to tlint101/pharmacophore-toolkit development by creating an account on GitHub.
github.com
July 23, 2025 at 10:35 AM
My first post and I would like to plug my project - pharmacophore-toolkit. I thought others in the #cheminformatics, #molecularmodeling, #drugdiscovery, or the #chemsky #compchem community would find it helpful. github.com/tlint101/pha...
Azulene Labs is #hiring ✨ www.linkedin.com/posts/nicola...
#compchem #aiforscience #computationalphysics #physics #molecularmodeling
#compchem #aiforscience #computationalphysics #physics #molecularmodeling
Azulene Labs is #hiring. | Nicolas Sawaya
Azulene Labs is #hiring. Looking for PhDs in physics, chemical physics, theoretical chemistry, high-energy physics, or similar... ✨
www.linkedin.com
August 13, 2025 at 10:27 PM
CryoLike is computationally efficient software for evaluating image-to-structure (or image-to-volume) likelihoods across large image data sets packaged in a user-friendly Python workflow #CryoEM #MolecularModeling #MolecularDynamics doi.org/10.1107/S205...
February 10, 2026 at 2:50 PM
CryoLike is computationally efficient software for evaluating image-to-structure (or image-to-volume) likelihoods across large image data sets packaged in a user-friendly Python workflow #CryoEM #MolecularModeling #MolecularDynamics doi.org/10.1107/S205...
Wai Shing Tang et al.: CryoLike: a Python package for cryo-electron microscopy image-to-structure likelihood calculations ##CryoEM##MolecularModeling##MolecularDynamics... ##IUCrhttps://journals.iucr.org/paper?S2059798325009350
CryoLike: a Python package for cryo-electron microscopy image-to-structure likelihood calculations
We present CryoLike, a user-friendly Python workflow for calculating the image-to-structure likelihood in cryo-electron microscopy.
journals.iucr.org
November 20, 2025 at 1:00 AM
Wai Shing Tang et al.: CryoLike: a Python package for cryo-electron microscopy image-to-structure likelihood calculations ##CryoEM##MolecularModeling##MolecularDynamics... ##IUCrhttps://journals.iucr.org/paper?S2059798325009350
Miniproteins: Protein Science
Click on the title to browse this issue
onlinelibrary.wiley.com
April 15, 2025 at 2:02 PM
Our CEO, Lucas Nivon, will be presenting at BIOVIA Connect on April 2, 2025! Join us to hear Lucas share about the development of OpenFold3. Learn more about the event here: lnkd.in/gw4MWZsT #BIOVIAConnect #MolecularModeling #AI #OpenFold3
March 27, 2025 at 6:41 PM
Our CEO, Lucas Nivon, will be presenting at BIOVIA Connect on April 2, 2025! Join us to hear Lucas share about the development of OpenFold3. Learn more about the event here: lnkd.in/gw4MWZsT #BIOVIAConnect #MolecularModeling #AI #OpenFold3
The work is being developed by the project coordinator, Prof. Dr. Eduardo Borges de Melo (Google Scholar: acesse.one/tp1i4) and M.Sc. students from the Pharmaceutical Sciences (encr.pw/MRG5i) and Chemistry (encr.pw/UYfB5) programs at #UNIOESTE.
#QSAR #medicinalchemistry #molecularmodeling #CADD
#QSAR #medicinalchemistry #molecularmodeling #CADD
September 2, 2024 at 10:39 PM
The work is being developed by the project coordinator, Prof. Dr. Eduardo Borges de Melo (Google Scholar: acesse.one/tp1i4) and M.Sc. students from the Pharmaceutical Sciences (encr.pw/MRG5i) and Chemistry (encr.pw/UYfB5) programs at #UNIOESTE.
#QSAR #medicinalchemistry #molecularmodeling #CADD
#QSAR #medicinalchemistry #molecularmodeling #CADD
Os trabalhos são desenvolvidos pelo coordenador do projeto, Prof. Dr. Eduardo Borges de Melo (Google Acadêmico: acesse.one/tp1i4) e estudantes de M.Sc. dos programas em Ciências Farmacêuticas (encr.pw/MRG5i) e Química (encr.pw/UYfB5) da #UNIOESTE.
#QSAR #medicinalchemistry #molecularmodeling #CADD
#QSAR #medicinalchemistry #molecularmodeling #CADD
September 2, 2024 at 10:39 PM
Os trabalhos são desenvolvidos pelo coordenador do projeto, Prof. Dr. Eduardo Borges de Melo (Google Acadêmico: acesse.one/tp1i4) e estudantes de M.Sc. dos programas em Ciências Farmacêuticas (encr.pw/MRG5i) e Química (encr.pw/UYfB5) da #UNIOESTE.
#QSAR #medicinalchemistry #molecularmodeling #CADD
#QSAR #medicinalchemistry #molecularmodeling #CADD