#moleculardynamics — Public Fediverse posts
Live and recent posts from across the Fediverse tagged #moleculardynamics, aggregated by home.social.
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⚛️ Would today’s antibiotics still work if bacterial biology were flipped at the molecular level?
🔗 Molecular Dynamics Simulations Demonstrate Reduced Antibiotic Affinity to Mirror Bacterial Targets. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0198
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#MolecularDynamics #Antibiotics #Biosecurity #ComputationalBiology #SyntheticBiology #DrugDiscovery #AntimicrobialResearch #ComputationalChemistry
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⚛️ Would today’s antibiotics still work if bacterial biology were flipped at the molecular level?
🔗 Molecular Dynamics Simulations Demonstrate Reduced Antibiotic Affinity to Mirror Bacterial Targets. Computational and Structural Biotechnology Journal (CSBJ). DOI: https://doi.org/10.34133/csbj.0198
📚 CSBJ - A Science Partner Journal: https://spj.science.org/journal/csbj
#MolecularDynamics #Antibiotics #Biosecurity #ComputationalBiology #SyntheticBiology #DrugDiscovery #AntimicrobialResearch #ComputationalChemistry
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🧬 Can molecular simulations transform the future of long-acting diabetes treatments?
🔗 In silico investigations of albumin-GLP-1 receptor agonist complexes for diabetes drug delivery applications. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.11.007
📚 CSBJ: https://www.csbj.org/
#MolecularDynamics #DiabetesResearch #Biotherapeutics #GLP1 #Albumin #DrugDelivery #Biomaterials #ComputationalBiology #ProteinEngineering
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🔬 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
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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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Quantum mechanics of hydrated calcium in GluA2! Fun Collaboration as part of the #dynion @dfg_public research group.
Mechanism of Calcium Permeation in a #Glutamate Receptor #IonChannel #MolecularDynamics #QMMM
https://pubs.acs.org/doi/10.1021/acs.jcim.2c01494
Vol63 Issue4 #JCIM #compchem
#biophysics