Molecular modelling approaches to host-guest complexes

Ciba Found Symp. 1991;158:249-62; discussion 262-5. doi: 10.1002/9780470514085.ch16.


Host-guest interactions can be modelled as a non-bonding recognition process using long-range electrostatic forces. By using molecular isopotential maps the differences between the methotrexate-dihydrofolate reductase and folate-dihydrofolate reductase complexes can be predicted. By extending the technique to molecule-molecule docking the interaction of formamide with the crown ether 18-crown-6 can be simulated with reasonable accuracy. The closely related problem of predicting the separation of enantiomers of chiral molecules by chromatography has been attempted with encouraging results. A preliminary report is presented on the progress being made towards a better model for simulating stacking arrangement of pi systems by charge distribution.

Publication types

  • Review

MeSH terms

  • Chemical Phenomena
  • Chemistry, Physical
  • Computer Simulation
  • Crown Ethers*
  • Electrochemistry
  • Ethers, Cyclic / chemistry
  • Ethers, Cyclic / metabolism
  • Folic Acid / chemistry
  • Folic Acid / metabolism
  • Formamides / chemistry
  • Formamides / metabolism
  • Methotrexate / chemistry
  • Methotrexate / metabolism
  • Models, Molecular*
  • Tetrahydrofolate Dehydrogenase / chemistry
  • Tetrahydrofolate Dehydrogenase / metabolism


  • Crown Ethers
  • Ethers, Cyclic
  • Formamides
  • formamide
  • 18-crown-6
  • Folic Acid
  • Tetrahydrofolate Dehydrogenase
  • Methotrexate