#moleculardynamics search results
1/ 🚀 BIG NEWS in the world of biology & molecular simulations! The Molecular dynamics simulation (MDS) is about to get a major upgrade. But first, let's talk about what it is and why it matters. #MolecularDynamics #compchem #structuralbiology #protein 👇
📢 Our latest paper in Journal of Chemical Information and Modeling: “Efficient Generation of Protein and Protein–Protein Complex Dynamics via SE(3)-Parameterized Diffusion Models.” #AI #MolecularDynamics #Protein #PPIs @JCIM_JCTC doi.org/10.1021/acs.jc…
Structural Basis for Negative Regulation of ABA Signaling by ROP11 GTPase #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @diwakarshukla #JCIM Vol65 Issue19 #compchem
Computational drug discovery book #moleculardynamics #qm #NMR #comchem #drugdiscovery #wiley #chemicalspace #QuantumComputing #CloudComputing wiley-vch.de/en?option=com_…
#moleculardynamics (MD), #CADD, #quantummechanics (QM), #artificialintelligence, #ChemicalSpace, Knowledge Bases, #Freeenergy, #AI, #insilico #ADMET, #Molecularglues, and Computing Technologies such as #cloudcomputing and #quantumcomputing in one book
STable AutoCorrelation Integral Estimator: Robust and Accurate Transport Properties from Molecular Dynamics Simulations #MolecularDynamics pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue19 #compchem
🌟 Thread Alert! Dive into NPT Equilibration using GROMACS Wizard. Master this essential step in molecular dynamics with SAMSON! First, let's set up the simulation. #MolecularDynamics #GROMACS
Understanding RNA Chaperone Activity of ProQ Protein #RNA #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @TarakChem @iitdelhi #JCIM Vol65 Issue19 #compchem
🚀 awesome-AI4MolConformation-MD Explore cutting-edge tools for modeling molecular conformations and dynamics using generative AI and deep learning! covering MD engines, force fields, neural potentials, and ensemble predictions. github.com/AspirinCode/aw… #MolecularDynamics #AI4MD
4⃣ Featuring the fourth of our showcase projects Upgrading GROMACS to handle billion-atom systems and enhancing I/O performance and precision, making the first-ever whole-cell simulation possible ➡️ bioexcel.eu/uw67 #MolecularDynamics #GROMACS #ComputationalBiology
1⃣ Featuring the first of our showcase projects We use an autoencoder to capture and quantify dynamic differences between protein conformational states ➡️ bioexcel.eu/wv4a #MolecularDynamics #MachineLearning
2⃣ Featuring the second of our showcase projects Through a combination of AlphaFold2 and other tools we are bypassing the limits of traditional MD simulations ➡️ bioexcel.eu/dvy3 #Proteins #MolecularDynamics #GROMACS #AlphaFold2
Our latest study on Mathematical Modeling of Aβ-42 Dimerization Dynamics- Integrating physics-based simulations, neural relational inference, and chaos theory will be published soon in "ACS Chemical Neuroscience" #Alzheimers #DrugDiscovery #MolecularDynamics #AI, #DurdagiLab
Minimum Energy Pathway for Lesion Recognition and DNA Binding by RAD4/XPC #DNA #MolecularDynamics pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue19 #compchem
🧵1⃣ Scientists introduce #Dynaformer, a revolutionary graph-based #DeepLearning model for predicting protein-ligand binding affinities. It leverages #moleculardynamics simulations to capture the dynamic nature of protein-ligand interactions. Quick Read: cbirt.net/unlocking-mole…
🚀 Exciting new poster from our lab at #BPS2025! 🧬 @Ahsan09966804 showcases how #MolecularDynamics & #AI can enhance #CryoEM map refinement. 📍 Catch it at Board 18 (1824-Pos) today, don’t miss out! #Biophysics #CompBio
First full day of the Summer School on Biomolecular Simulations 2025 in Sardinia 😎 🏖️ It's mostly about #moleculardynamics and #GROMACS with lectures and hands-on tutorials Check out these useful MD tricks from Prof. Berk Hess👇
Finally the realisation of completing my #PhD #evolutionarygenetics #moleculardynamics #cancerstudies of #FcGR1 has sank in 🤓. Thanks to an amazing #supervisor @drleemachado and two excellent #viva examiners @Weekademia & @storr_sarah
Binding of Antimicrobial Peptide Indolicidin to DMPC Bilayer Using Replica-Exchange Molecular Dynamics #MolecularDynamics pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue17 #compchem
Structural Basis for Negative Regulation of ABA Signaling by ROP11 GTPase #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @diwakarshukla #JCIM Vol65 Issue19 #compchem
Understanding RNA Chaperone Activity of ProQ Protein #RNA #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @TarakChem @iitdelhi #JCIM Vol65 Issue19 #compchem
Minimum Energy Pathway for Lesion Recognition and DNA Binding by RAD4/XPC #DNA #MolecularDynamics pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue19 #compchem
📢 Our latest paper in Journal of Chemical Information and Modeling: “Efficient Generation of Protein and Protein–Protein Complex Dynamics via SE(3)-Parameterized Diffusion Models.” #AI #MolecularDynamics #Protein #PPIs @JCIM_JCTC doi.org/10.1021/acs.jc…
Just in time after Halloween, our paper on jumping spider 🕸️🕷️ #rhodopsin was published. Unfortunately our #MolecularDynamics and #MachineLearning results about allosteric pathways were not spooky enough to get any treats! With @gio_dimuccio @smeloni99👇 sciencedirect.com/science/articl…
𝗦𝗧𝗔𝗥𝗧𝗜𝗡𝗚 𝗜𝗡 𝟮 𝗛𝗢𝗨𝗥𝗦. .𝗟𝗔𝗦𝗧 𝗖𝗛𝗔𝗡𝗖𝗘 𝗧𝗢 𝗥𝗘𝗚𝗜𝗦𝗧𝗘𝗥 🔗 Register now: lnkd.in/gebjvenM #MolecularDynamics #GROMACS #Bioinformatics #ComputationalBiology #ProteinSimulation #TIBRBiotech
𝐒𝐭𝐚𝐫𝐭𝐢𝐧𝐠 𝐓𝐎𝐃𝐀𝐘. 𝐅𝐢𝐧𝐚𝐥 𝐂𝐡𝐚𝐧𝐜𝐞 𝐭𝐨 𝐑𝐄𝐆𝐈𝐒𝐓𝐄𝐑. . 🧬 LIVE Hands-on Workshop on MOLECULAR DYNAMICS SIMULATION with GROMACS 💻 🔗 Register now: lnkd.in/gebjvenM #MolecularDynamics #GROMACS #Bioinformatics #ComputationalBiology #tibrbiotech
𝐖𝐎𝐑𝐊𝐒𝐇𝐎𝐏 𝐁𝐄𝐆𝐈𝐍𝐒 𝐓𝐎𝐌𝐎𝐑𝐑𝐎𝐖. . 𝐑𝐄𝐆𝐈𝐒𝐓𝐄𝐑 𝐍𝐎𝐖... 🧬 LIVE Hands-on Workshop on MOLECULAR DYNAMICS SIMULATION with GROMACS 💻 🔗 Register now: lnkd.in/gebjvenM #MolecularDynamics #GROMACS #Bioinformatics #ComputationalBiology #TIBRBiotech
𝐖𝐎𝐑𝐊𝐒𝐇𝐎𝐏 𝐁𝐄𝐆𝐈𝐍𝐒 𝐓𝐎𝐌𝐎𝐑𝐑𝐎𝐖. . 𝐑𝐄𝐆𝐈𝐒𝐓𝐄𝐑 𝐍𝐎𝐖... 🧬 LIVE Hands-on Workshop on MOLECULAR DYNAMICS SIMULATION with GROMACS 💻 🔗 Register now: lnkd.in/gebjvenM #MolecularDynamics #GROMACS #Bioinformatics #ComputationalBiology #TIBRBiotech
𝐖𝐎𝐑𝐊𝐒𝐇𝐎𝐏 𝐁𝐄𝐆𝐈𝐍𝐒 𝐓𝐎𝐌𝐎𝐑𝐑𝐎𝐖. . 𝐑𝐄𝐆𝐈𝐒𝐓𝐄𝐑 𝐍𝐎𝐖... 🧬 LIVE Hands-on Workshop on MOLECULAR DYNAMICS SIMULATION with GROMACS 💻 🔗 Register now: lnkd.in/gebjvenM #MolecularDynamics #GROMACS #Bioinformatics #ComputationalBiology #TIBRBiotech
𝗦𝗧𝗔𝗥𝗧𝗜𝗡𝗚 𝗜𝗡 𝟮 𝗗𝗔𝗬𝗦. 𝗥𝗘𝗚𝗜𝗦𝗧𝗘𝗥 𝗡𝗢𝗪 ..𝗢𝗡𝗟𝗬 𝗟𝗜𝗠𝗜𝗧𝗘𝗗 𝗦𝗘𝗔𝗧𝗦 𝗟𝗘𝗙𝗧.. 🧬 LIVE Hands-on Workshop on MOLECULAR DYNAMICS SIMULATION with GROMACS 💻 🔗 Register now: lnkd.in/gebjvenM #MolecularDynamics
𝗦𝗧𝗔𝗥𝗧𝗜𝗡𝗚 𝗜𝗡 𝟮 𝗗𝗔𝗬𝗦. 𝗥𝗘𝗚𝗜𝗦𝗧𝗘𝗥 𝗡𝗢𝗪 ..𝗢𝗡𝗟𝗬 𝗟𝗜𝗠𝗜𝗧𝗘𝗗 𝗦𝗘𝗔𝗧𝗦 𝗟𝗘𝗙𝗧.. 🧬 LIVE Hands-on Workshop on MOLECULAR DYNAMICS SIMULATION with GROMACS 💻 🔗 Register now: lnkd.in/gebjvenM #MolecularDynamics #GROMACS #Bioinformatics #TIBRBiotech
A Practical Covariance-Based Method for Efficient Detection of Protein–Protein Attractive and Repulsive Interactions in Molecular Dynamics Simulations #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @PittGurLab #JCIM Vol65 Issue19 #Letter
🧬 LIVE Hands-on Workshop on MOLECULAR DYNAMICS SIMULATION with GROMACS 💻 📅 Oct 30 – Nov 2, 2025 🕖 7:00 – 8:30 PM IST 🎥 Video recordings shared daily 📜 Course completion certificate provided 🔗 Register now: lnkd.in/gebjvenM #MolecularDynamics #GROMACS
🧬 LIVE Hands-on Workshop on MOLECULAR DYNAMICS SIMULATION with GROMACS 💻 📅 Oct 30 – Nov 2, 2025 🕖 7:00 – 8:30 PM IST 🎥 Video recordings shared daily 📜 Course completion certificate provided 🔗 Register now: lnkd.in/gebjvenM #MolecularDynamics
🧬 LIVE Hands-on Workshop on MOLECULAR DYNAMICS SIMULATION with GROMACS 💻 📅 Oct 30 – Nov 2, 2025 🔗 Register now: lnkd.in/gebjvenM #MolecularDynamics #GROMACS #Bioinformatics #ComputationalBiology #ProteinSimulation #TIBRBiotech #OnlineWorkshop #StructuralBiology
1/ 🚀 BIG NEWS in the world of biology & molecular simulations! The Molecular dynamics simulation (MDS) is about to get a major upgrade. But first, let's talk about what it is and why it matters. #MolecularDynamics #compchem #structuralbiology #protein 👇
1⃣ Featuring the first of our showcase projects We use an autoencoder to capture and quantify dynamic differences between protein conformational states ➡️ bioexcel.eu/wv4a #MolecularDynamics #MachineLearning
4⃣ Featuring the fourth of our showcase projects Upgrading GROMACS to handle billion-atom systems and enhancing I/O performance and precision, making the first-ever whole-cell simulation possible ➡️ bioexcel.eu/uw67 #MolecularDynamics #GROMACS #ComputationalBiology
Computational drug discovery book #moleculardynamics #qm #NMR #comchem #drugdiscovery #wiley #chemicalspace #QuantumComputing #CloudComputing wiley-vch.de/en?option=com_…
Espinoza-Arcos, González-Avendaño, Vergara-Jaque, Poblete et al. @UTalca identify a peripheral PIP2-binding site conserved across TRP channels using coarse-grained #MolecularDynamics simulations. hubs.la/Q03F10LN0 #Lipids #ComputationalBiology #IonChannels
2⃣ Featuring the second of our showcase projects Through a combination of AlphaFold2 and other tools we are bypassing the limits of traditional MD simulations ➡️ bioexcel.eu/dvy3 #Proteins #MolecularDynamics #GROMACS #AlphaFold2
🌟 Thread Alert! Dive into NPT Equilibration using GROMACS Wizard. Master this essential step in molecular dynamics with SAMSON! First, let's set up the simulation. #MolecularDynamics #GROMACS
#moleculardynamics (MD), #CADD, #quantummechanics (QM), #artificialintelligence, #ChemicalSpace, Knowledge Bases, #Freeenergy, #AI, #insilico #ADMET, #Molecularglues, and Computing Technologies such as #cloudcomputing and #quantumcomputing in one book
📢 Our latest paper in Journal of Chemical Information and Modeling: “Efficient Generation of Protein and Protein–Protein Complex Dynamics via SE(3)-Parameterized Diffusion Models.” #AI #MolecularDynamics #Protein #PPIs @JCIM_JCTC doi.org/10.1021/acs.jc…
🧵1⃣ Scientists introduce #Dynaformer, a revolutionary graph-based #DeepLearning model for predicting protein-ligand binding affinities. It leverages #moleculardynamics simulations to capture the dynamic nature of protein-ligand interactions. Quick Read: cbirt.net/unlocking-mole…
🚀 awesome-AI4MolConformation-MD Explore cutting-edge tools for modeling molecular conformations and dynamics using generative AI and deep learning! covering MD engines, force fields, neural potentials, and ensemble predictions. github.com/AspirinCode/aw… #MolecularDynamics #AI4MD
Excited for #BPS2023! All @palermo_lab group members will join the conference! Do not miss their posters/talks if you want to know more about our work on #moleculardynamics, #compchem, #genomeediting, #CRISPR, #RNA and other exciting topics in Biophysics!
🔬💻 A new tool in the toolbox: in a recent Review article, Jennifer Sapia and Stefano Vanni discuss how MD simulations have enhanced our understanding of lipid droplets doi.org/10.1002/1873-3… #lipiddroplets #MolecularDynamics @jennifersapia17
📢#Publicationalert Work from Dr. P.B. Raghavendra's lab reveals interaction of DPP4 with SARS-CoV-2 variants and MERS-CoV which will help optimize therapeutic use of DPP4 to manage COVID-19 disease severity. Read more: bit.ly/3QbL3eM #imunoinformatics #moleculardynamics
Our very own Thomas Tarenzi presents a fascinating talk on fuzzy interactions on proteins in the yeast acetylation complex at the frontiers in IDP meeting #IDP #moleculardynamics
📚 Structural dynamics of the N-terminal SH2 domain of PI3K in its free and CD28-bound states ✏️ By Masayuki Oda from @osaka_univ_e @mcgc_jp 🔗 buff.ly/3plTSaH #conformationalchange #moleculardynamics #NMR
❇️Differences between the GluD1 & GluD2 receptors revealed by X-ray #crystallography, binding studies & #moleculardynamics❇️ ✏️By Kastrup, Jørgensen, Hollmann et al @UCPH_Research @ruhrunibochum ➡️Article: buff.ly/3QkVQUj Commentary: buff.ly/4496aCd #OpenAccess
[Selected Paper] #ProteinProteinInteractions , #MolecularDynamics simulation , #AntitumorAgents Article by Prof. Masaki Kita @NagoyaUniv (Nagoya University) #ProteinProteinInteraction #MDsimulation #OnTheCover #FreeAccess academic.oup.com/bcsj/article/9…
![CSJjournals_jp's tweet image. [Selected Paper]
#ProteinProteinInteractions , #MolecularDynamics simulation , #AntitumorAgents
Article by Prof. Masaki Kita @NagoyaUniv (Nagoya University)
#ProteinProteinInteraction #MDsimulation #OnTheCover #FreeAccess
academic.oup.com/bcsj/article/9…](https://pbs.twimg.com/media/GWr3wRGa8AAMzGK.jpg)
Calcium binding and permeation in TRPV channels: Insights from #MolecularDynamics simulations. A new study from Chunhong Liu, Lingfeng Xue, and Chen Song @PKU1898: bit.ly/3RrYMyO #Biophysics #IonChannels
Woops... I guess something has gone wrong. :) #structuralbiology #mdsimulation #moleculardynamics #openmm #bioinformatics
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