#molecularsimulation — Public Fediverse posts
Live and recent posts from across the Fediverse tagged #molecularsimulation, aggregated by home.social.
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💧 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
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⚛️ Is the secret to circular rare earth recovery hidden in molecular motion?
🔗 Computationally derived structural insights into Rare Earth selectivity in lanmodulin and its variants. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.02.005
📚 CSBJ: https://www.csbj.org/
#RareEarths #Lanmodulin #ComputationalBiology #Sustainability #CircularEconomy #RareEarthElements #MolecularDynamics #ProteinEngineering #MolecularModeling #MolecularSimulation
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🧬 Could a single residue swap turn a life-saving antibody into a “dead mutant”?
🔗 Replacement of a single residue in an antibody abolishes cognate antigen binding, as predicted by theoretical methods. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.10.018
📚 CSBJ: https://www.csbj.org/
#AntibodyEngineering #StructuralBiology #ComputationalBiology #ProteinModeling #Biophysics #Diagnostics #MolecularDynamics #MolecularSimulation #InfraredSpectroscopy #FTIR
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📝 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
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Happy to see another command I worked on merged in the LAMMPS code.
Langevin barostat is now available to use, thanks to the dev team which is of very wise help.
Waiting for users feedback, if any. 😊