Work

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

Year: 1986

Type: article

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.

Source: Proceedings of the National Academy of Sciences

DOI: 10.1073/pnas.83.4.833

Authors: T P Lybrand, J A McCammon, G Wipff

Institutions: University of Houston, Université de Strasbourg

Language: English

Topic: Supramolecular Chemistry and Complexes

Subfield: Organic Chemistry

Field: Chemistry

Domain: Physical Sciences

Open Access status: green

Funders: National Science Foundation, Welch Foundation, Damon Runyon Cancer Research Foundation, University of Houston, National Institutes of Health

OpenAlex ID: W1968484323

FWCI: 25.03

Cites: 7

Cited by: 193

Related to: 10