💧 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

⚙️ Is enzyme catalysis powered by thermal noise rather than chemical stability?

🔗 Dynamic energy conversion in protein catalysis: From brownian motion to enzymatic function. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.07.050

📚 CSBJ: https://www.csbj.org/

#ProteinDynamics #EnzymaticCatalysis #Biophysics #StructuralBiology #DrugDiscovery #EnzymeEngineering #Biochemistry

🧬 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

We are excited to welcome back Dr. Ali Hassanali from the Abdus Salam International Centre for Theoretical Physics (ICTP) to Enabla with his second lecture🎉 This time, Dr. Hassanali explores the intersection of biology and physics by analyzing E. coli as a model system to understand biological efficiency. He dives into critical topics such as the concentration of proteins and water molecules within the cell, the effects of particle crowding, and the kinetics of diffusion in crowded environments. Furthermore, he sheds light on the energy dynamics that enable efficient biological operations, all while considering the nanoscale interactions vital to cellular functions.

🎥 This #OpenAccess lecture is now available for free! Join the Enabla community in discussing the lecture and engage directly with Dr. Hassanali using our in-time discussions feature to explore your questions about protein dynamics and biophysics: https://enabla.com/pub/1164/about

#Biophysics #EColi #MolecularInteractions #ProteinDynamics #CellularBiology #OpenScience

📝 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

RT @ProteinSociety: The September newsletter is out, with thoughts about AI/ChatGPT, and choosing the right freezer for your research lab! Check it out here: https://lnkd.in/gR2xqfEu https://lnkd.in/gmEUGxGQ

#proteinscience #ai #chatgpt #proteindynamics #microscopy #amyloids #scientificwebinar https://lnkd.in/gR2xqfEu

Color me skeptical. #ProteinStructure, sure. Dynamics? Even the best first-principles models can't predict #ProteinDynamics. #machinelearning #AI

"machine learning model can accurately predict the complex molecular changes that determine a drug’s effectiveness"

https://www.scmp.com/news/china/science/article/3203289/chinese-scientists-make-impossible-ai-breakthrough-drug-research