#moleculardynamics search results
🔥 Discover how structural dynamics drive signaling bias in GPCRs — a story presented today by Miguel Diéguez at the @GPCRForum Conference! 📅 Program: gpcrforum.org/events/2nd-gpc… 🧬 From Nature Communications (2025): nature.com/articles/s4146… #GPCR #SignalingBias #MolecularDynamics
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 👇
Save the dates! The 3rd BioExcel Conference on Advances in Biomolecular Simulations is happening: 🗓️ 27-30 September 2026 🌐 Brno, Czech Republic ℹ️ bioexcel.eu/hzr0 Registration opens: 19 January 2026 #moleculardynamics #freeenergy #drugdesign #ai #conference
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
Constant-pH Simulation of the Human β2 Adrenergic Receptor Inactivation #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @fede_ballabio @ric_capelli #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…
🔗 Nucleotide asymmetry and flexible linker dynamics modulate drug efflux cycle of P-glycoprotein, A computational study. doi.org/10.1016/j.csbj… 📚 CSBJ: csbj.org #DrugResistance #MolecularDynamics #StructuralBiology #MembraneProteins #Biophysics @CSB_Journal
Activation and Hydroxylation Mechanism of Aromatic C–H and C–F of 3-Fluoro-l-tyrosine Catalyzed by the Heme-Dependent Tyrosine Hydroxylase #MolecularDynamics pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue19 #compchem
Structural Basis of PAM-Induced Conformational Changes in SpCas9: A Molecular Dynamics Study #MolecularDynamics #Allostery pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue19 #compchem
Resolving Molecular Interactions in Protein Folding Trajectories with NCIPLOT #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @daviddesancho @xabierjota @ehu_kimika @DIPCehu @TheoChem_EHU #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
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 @GMX_TWEET #moleculardynamics
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
Structural Basis for Negative Regulation of ABA Signaling by ROP11 GTPase #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @diwakarshukla #JCIM Vol65 Issue19 #compchem
🔗 Single-residue engineering of lambda (λ) antibody light chains reduces conformational flexibility and enhances thermal stability. DOI: doi.org/10.1016/j.csbj… 📚 CSBJ: csbj.org #MonoclonalAntibodies #mAbs #MolecularDynamics #StructuralBiology @CSB_Journal
🌟 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
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
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
Activation and Hydroxylation Mechanism of Aromatic C–H and C–F of 3-Fluoro-l-tyrosine Catalyzed by the Heme-Dependent Tyrosine Hydroxylase #MolecularDynamics pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue19 #compchem
Constant-pH Simulation of the Human β2 Adrenergic Receptor Inactivation #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @fede_ballabio @ric_capelli #JCIM Vol65 Issue19 #compchem
Structural Basis of PAM-Induced Conformational Changes in SpCas9: A Molecular Dynamics Study #MolecularDynamics #Allostery pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue19 #compchem
Resolving Molecular Interactions in Protein Folding Trajectories with NCIPLOT #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @daviddesancho @xabierjota @ehu_kimika @DIPCehu @TheoChem_EHU #JCIM Vol65 Issue19 #compchem
🔗 Nucleotide asymmetry and flexible linker dynamics modulate drug efflux cycle of P-glycoprotein, A computational study. doi.org/10.1016/j.csbj… 📚 CSBJ: csbj.org #DrugResistance #MolecularDynamics #StructuralBiology #MembraneProteins #Biophysics @CSB_Journal
Can we reliably link ion mobility signals to molecular structures? This PhD project uses MD simulations & CCS calculations to find out blog.bham.ac.uk/bear/2025/11/1… powered by @unibirmingham's BlueBEAR supercomputing. #MassSpec #MolecularDynamics #ComputationalChemistry #PhDLife
Proton Transfer through a Charged Conduit in Respiratory Complex I: Long-Range Effects and Conformational Gating #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @olZdorevskyi @vivekvivsharma #JCIM Vol65 Issue19 #compchem
Mechanism-Driven Features Enable Asn Deamidation Reactivity Prediction via Machine Learning Methods #MolecularDynamics pubs.acs.org/doi/10.1021/ac… @mldesciscio #JCIM Vol65 Issue19 #compchem
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 @GMX_TWEET #moleculardynamics
🔥 Discover how structural dynamics drive signaling bias in GPCRs — a story presented today by Miguel Diéguez at the @GPCRForum Conference! 📅 Program: gpcrforum.org/events/2nd-gpc… 🧬 From Nature Communications (2025): nature.com/articles/s4146… #GPCR #SignalingBias #MolecularDynamics
The “Carpet-like” Mechanism of NaD1 on Candida albicans Cell Membranes at Low NaD1/Lipid Ratios Revealed by Molecular Dynamics Simulations #MolecularDynamics pubs.acs.org/doi/10.1021/ac… #JCIM Vol65 Issue19 #compchem
Save the dates! The 3rd BioExcel Conference on Advances in Biomolecular Simulations is happening: 🗓️ 27-30 September 2026 🌐 Brno, Czech Republic ℹ️ bioexcel.eu/hzr0 Registration opens: 19 January 2026 #moleculardynamics #freeenergy #drugdesign #ai #conference
⚡️ How does the Hv1 proton channel conduct protons faster than diffusion should allow? 🔗 Fluctuating hydrogen-bond network of the Hv1 ion channel. DOI: doi.org/10.1016/j.csbj… 📚 CSBJ: csbj.org #Biophysics #MolecularDynamics #StructuralBiology #Hv1 @CSB_Journal
🔗 Single-residue engineering of lambda (λ) antibody light chains reduces conformational flexibility and enhances thermal stability. DOI: doi.org/10.1016/j.csbj… 📚 CSBJ: csbj.org #MonoclonalAntibodies #mAbs #MolecularDynamics #StructuralBiology @CSB_Journal
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…
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 👇
Save the dates! The 3rd BioExcel Conference on Advances in Biomolecular Simulations is happening: 🗓️ 27-30 September 2026 🌐 Brno, Czech Republic ℹ️ bioexcel.eu/hzr0 Registration opens: 19 January 2026 #moleculardynamics #freeenergy #drugdesign #ai #conference
🔥 Discover how structural dynamics drive signaling bias in GPCRs — a story presented today by Miguel Diéguez at the @GPCRForum Conference! 📅 Program: gpcrforum.org/events/2nd-gpc… 🧬 From Nature Communications (2025): nature.com/articles/s4146… #GPCR #SignalingBias #MolecularDynamics
Computational drug discovery book #moleculardynamics #qm #NMR #comchem #drugdiscovery #wiley #chemicalspace #QuantumComputing #CloudComputing wiley-vch.de/en?option=com_…
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
🔗 Single-residue engineering of lambda (λ) antibody light chains reduces conformational flexibility and enhances thermal stability. DOI: doi.org/10.1016/j.csbj… 📚 CSBJ: csbj.org #MonoclonalAntibodies #mAbs #MolecularDynamics #StructuralBiology @CSB_Journal
🌟 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
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
🧵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…
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
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
🚀 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
📚 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
A great opportunity to work with the GROMACS development team in Sweden on enhanced sampling in molecular dynamics🔝🖥️🇸🇪 ℹ️ More information: bioexcel.eu/u583 🗓️ Application deadline: 2 June 2025 @GMX_TWEET #jobs #moleculardynamics
[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)
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