All Stories

  1. Transferable performance of machine learning potentials across graphene–water systems of different sizes: Insights from numerical metrics and physical characteristics
  2. Transferability evaluation of the deep potential model for simulating water-graphene confined system
  3. The mechanism for the complexation and dissociation between siRNA and PMAL: a molecular dynamics simulation study based on a coarse-grained model
  4. Uniform mPEG-b-PMETAC enables pH-responsive delivery of insulin
  5. Kinetic and multidimensional profiling of accelerated degradation of oil sludge by biostimulation
  6. How ABA block polymers activate cytochrome c in toluene: molecular dynamics simulation and experimental observation
  7. A molecular theory for optimal blue energy extraction by electrical double layer expansion
  8. Ecological and enzymatic responses to petroleum contamination
  9. Surface tension effects on the phase transition of a DPPC bilayer with and without protein: a molecular dynamics simulation
  10. Electrokinetic desalination using honeycomb carbon nanotubes (HC-CNTs): a conceptual study by molecular simulation
  11. Multiscale simulation of surfactant–aquaporin complex formation and water permeability