directions

  • ∗  Drug design
  •       -- Structure based drug design  SBDD  
  •       -- Ligand based drug design  LBDD  
  • ∗  Molecular simulation for biological macromolecules
  •       --Conventional Molecular Dynamics
  •       -- Brownian Dynamics
  •       --Stochastic Molecular Dynamics
  •       -- Targeted Molecular Dynamics
  •       -- High-temperature Molecular Dynamics
  •       -- Steered Molecular Dynamics
  • Projects

  • ∗  Design and synthesis of antipsychotics
  •       --Desgin and synthesis of agonists of D1, D3 and 5-HT1A as well as antagonists of D2 and 5-HT2A
  •       --The signal transduction mechanism investigation of GPCRs
  •       --Design of μ/δ opium receptor agonists
  • ∗  Investigation of drug deliver mechanism
  •       --Design and mechanism investigation of brain-targeted drug delivery system
  •       --The research on transmembrane transport mechanisms of cyclic peptide nanotubes
  •       --The interaction mechanism investigation between ion channels and neurotoxin
  • ∗  Building up multi-target recognition platform
  •       -- The database of target protein  2000s  
  •       -- Reverse docking program MaxDock 1.0
  • Computerational technologies

  •       -- Protein structure prediction(Homology modeling)
  •       -- Molecular docking
  •       -- Molecular dynamics simulation
  •       -- Building up pharmacophore model
  •       -- Database searching
  •       -- Quantitative structure activity relationship  QSAR  
  •       -- Prediction of binding site
  •       -- Active site analysis
  •       -- Ab initio
  •       -- Geometry optimization, transition state and frequency analysis
  •       -- UV spectra prediction, dipole, charge, pKa, electrostatic potential  and other physical & chemical           properties.
  • © Center for molecular modelling & design of school of pharmacy, fudan university

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