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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

    Code:201203  Tel:+86-21-51980010  Fax:51980010

    wfu@fudan.edu.cn

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