Comparison of estimates of free energy for binding of mono- and di-substituted benzenes with alpha-cyclodextrin obtained by single-step perturbation and thermodynamic integration
El-Barghouthi, M. I.
Zughul, M. B.
Badwan, A. A.
Gunsteren, Wilfred F. van
- Conference Paper
Journal / seriesJournal of inclusion phenomena and molecular recognition in chemistry
PublisherKluwer Academic Publ.
Subjectsubstituted benzenes; alpha-cyclodextrin; single step perturbation; thermodynamic integration
Organisational unit03304 - Van Gunsteren, Wilfred F. (emeritus)
NotesReceived: 15 May 2006, Accepted: 20 October 2006, Published online: 30 January 2007.
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