#moleculardynamics — Public Fediverse posts

Funded PhD - multiscale electrochemical modeling
University College Dublin

See the full job description on jobRxiv: https://jobrxiv.org/job/university-college-dublin-27778-funded-phd-multiscale-electrochemical-modeling/

#battery #computationalfluiddynamics #electrochemistry #moleculardynamics #quantumchemistry #ScienceJobs #hiring #research
https://jobrxiv.org/job/university-college-dublin-27778-funded-phd-multiscale-electrochemical-modeling/?fsp_sid=10273

🚀 What if we could precisely target the CAPON–nNOS axis — a pathway long considered undruggable?

🔗 Targeting CAPON to modulate the CAPON–NOS Axis: a computational approach. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.11.001

📚 CSBJ: https://www.csbj.org/

#DrugDiscovery #ComputationalBiology #AlzheimersResearch #Neuroscience #ProteinProteinInteractions #VirtualScreening #MolecularDynamics #AIinDrugDiscovery

🧬 Can salt levels change how cell-penetrating peptides behave at membranes?

🔗 Molecular dynamics simulations unveil the aggregation patterns and salting out of polyarginines at zwitterionic POPC bilayers in solutions of various ionic strengths. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2024.11.004

📚 CSBJ: https://www.csbj.org/

#MolecularDynamics #PeptideAggregation #MembraneProtein #Biophysics #StructuralBiology #ProteinFolding #MembraneBiology

🧫 What secret molecular choreograph helps bacteria stay resilient against antibiotics and detergents?

🔗 Coordinated subdomain movements of MlaC regulate ligand binding and transport. Computational and Structural Biotechnology Journal, DOI: https://doi.org/10.1016/j.csbj.2025.05.031

📚 CSBJ: https://www.csbj.org/

#Microbiology #AntibioticResistance #MembraneBiology #StructuralBiology #ComputationalChemistry #MolecularDynamics #ComputationalBiology #Biophysics #ProteinStructure #DrugDiscovery #MolecularDocking

Postdoc in Theoretical chemistry at TU Dresden for proton difusion
Technische Universität Dresden

See the full job description on jobRxiv: https://jobrxiv.org/job/technische-universitat-dresden-27778-postdoc-in-theoretical-chemistry-at-tu-dresden-for-proton-difusion/

#2Dmaterials #densityfunctionaltheory #membrane #moleculardynamics #quantumchemistry...
https://jobrxiv.org/job/technische-universitat-dresden-27778-postdoc-in-theoretical-chemistry-at-tu-dresden-for-proton-difusion/?fsp_sid=1173

#arxivfeed

"Implicit Transfer Operator Learning: Multiple Time-Resolution Surrogates for Molecular Dynamics"
https://arxiv.org/abs/2305.18046

#MolecularDynamics #ComputationalModel #SurrogateModel #TimeScale #Simulation #DiffusionModel