#moleculardynamics — Public Fediverse posts

⚛️ 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

⚛️ 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

🧬 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

🔬 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

🧬 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

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