Proceedings of the National Academy of Sciences · 1986 · 197 citations · 3 references
Natural SciencesChemistryPharmacologyComputational ChemistryComputational Medicinal ChemistryMolecular RecognitionBinding ThermodynamicsDrug-receptor InteractionsHost-guest ChemistryHydration EffectsLigand BindingReceptor-ligand InteractionsFree Energy ChangesHost-guest Binding AffinityLigand SolvationLigand-binding EnergeticsProtein-ligand Binding ThermodynamicsRelative Free EnergySolvation In Biomolecular SimulationsWater-mediated Interactions In Receptors
The relative free energy of binding the anions Cl- and Br- to the macrotricyclic receptor SC24 in water has been computed by a computer simulation technique. This result and an incidental result for the relative free energy of hydration of the anions are in excellent agreement with experimental data. The simulation approach to ligand-receptor interactions that is described here has significant potential as a predictive tool in chemistry, biochemistry, and pharmacology.
3
Enzyme structure and mechanism
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Natural Resources, Environmental Policy, Water Resources Management +12