Molecular modelling approaches to host-guest complexes.
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.
SmithKline Beecham, Welwyn, Herts, UK.
J G
JG
Vinter
M R
MR
Saunders
D055598:Chemical Phenomena; D002627:Chemistry, Physical; D003198:Computer Simulation; D043844:Crown Ethers; D004563:Electrochemistry; D004988:Ethers, Cyclic / Q000737:chemistry / Q000378:metabolism; D005492:Folic Acid / Q000737:chemistry / Q000378:metabolism; D005559:Formamides / Q000737:chemistry / Q000378:metabolism; D008727:Methotrexate / Q000737:chemistry / Q000378:metabolism; D008958:Models, Molecular; D013762:Tetrahydrofolate Dehydrogenase / Q000737:chemistry / Q000378:metabolism
D043844:Crown Ethers; D004988:Ethers, Cyclic; D005559:Formamides; C031066:formamide; C015762:18-crown-6; D005492:Folic Acid; D013762:Tetrahydrofolate Dehydrogenase; D008727:Methotrexate