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

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...

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Autors principals: Lybrand, T P, McCammon, J A, Wipff, G
Format: Artigo
Idioma:Inglês
Publicat: 1986
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Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC322963/
https://ncbi.nlm.nih.gov/pubmed/3456569
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