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. 1986 Feb;83(4):833–835. doi: 10.1073/pnas.83.4.833

Theoretical calculation of relative binding affinity in host-guest systems.

T P Lybrand, J A McCammon, G Wipff
PMCID: PMC322963  PMID: 3456569

Abstract

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.

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Selected References

These references are in PubMed. This may not be the complete list of references from this article.

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