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Calculation of Relative Binding Free Energies of Peptidic Inhibitors to HIV-1 Protease and Its I84V Mutant

✍ Scribed by Tawa, G. J.; Topol, I. A.; Burt, S. K.; Erickson, J. W.


Book ID
125513316
Publisher
American Chemical Society
Year
1998
Tongue
English
Weight
154 KB
Volume
120
Category
Article
ISSN
0002-7863

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Absolute free energies of binding of pep
✍ Christian Bartels; Armin Widmer; Claus Ehrhardt πŸ“‚ Article πŸ“… 2005 πŸ› John Wiley and Sons 🌐 English βš– 447 KB

## Abstract The constants of binding of five peptide analogs to the active site of the HIV‐1 aspartic‐protease are calculated based on a novel sampling scheme that is efficient and does not introduce any approximations in addition to the energy function used to describe the system. The results agre