Molecular modelling approaches to host-guest complexes.

J G Vinter; M R Saunders

doi:10.1002/9780470514085.ch16

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Molecular modelling approaches to host-guest complexes.

J G Vinter·M R Saunders

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Abstract

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.

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Chemical Phenomena Chemistry, Physical Computer Simulation Crown Ethers Electrochemistry Ethers, Cyclic Folic Acid Formamides Methotrexate Models, Molecular Tetrahydrofolate Dehydrogenase Journal Article Review

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J G Vinter, M R Saunders. 1991. Molecular modelling approaches to host-guest complexes.. https://doi.org/10.1002/9780470514085.ch16

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