#proteindynamics — Public Fediverse posts

🧱 What if activation and inhibition are not about binding but about motion?

🔗 Antagonist Binding Actively Disrupts Interleukin-1 Receptor Dynamics to Block Co-receptor Recruitment. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0017

📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj

#DrugDiscovery #Immunology #ProteinDynamics #Inflammation #Biophysics #StructuralBiology #ComputationalBiology #Cytokines

💧 Is your MD simulation lying to you because of the water model you picked?

🔗 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

📚 CSBJ: https://www.csbj.org/

#ComputationalBiology #MolecularDynamics #Enzymology #StructuralBiology #ProteinEngineering #Biophysics #WaterModels #EnzymeTunnels #MolecularSimulation #ProteinDynamics

🔬 Could a tiny imbalance in ATP binding be the key to drug resistance in cancer?

🔗 Nucleotide asymmetry and flexible linker dynamics modulate drug efflux cycle of P-glycoprotein, A computational study. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.10.064

📚 CSBJ: https://www.csbj.org/

#DrugResistance #MolecularDynamics #StructuralBiology #MembraneProteins #CancerResearch #Pharmacology #DrugDiscovery #ChemotherapyResistance #ProteinDynamics #Pgp #ABCB1 #Biophysics

🧬 Can we bridge the gap between AlphaFold’s static structures and real molecular motion?

🔗 Integrating AlphaFold pLDDT Scores into CABS-flex for enhanced protein flexibility simulations. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2024.11.047

📚 CSBJ: https://www.csbj.org/

#Biophysics #ProteinDynamics #AlphaFold #CABSflex #StructuralBiology #ComputationalBiology #MolecularModeling #Bioinformatics #MolecularDynamics #ProteinFlexibility

🧬 How does protein flexibility unlock enzyme promiscuity?

🔗 Protein flexibility drives sugar rotation and high substrate promiscuity in a GDP-sugar 4-epimerase. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.05.037

📚 CSBJ: https://www.csbj.org/

#StructuralBiology #EnzymeEngineering #RareSugars #ProteinDynamics #Biotechnology

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

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

📊 Guest Editor:

🌟Prithviraj Nandigrami, Albert Einstein College of Medicine, USA

#membraneproteins #proteindynamics #proteinstructure #drugdiscovery #transmembranesignaling #molecularsimulation #therapeuticmolecules