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1-Octanol/Water Partition Coefficients of n -Alkanes from Molecular Simulations of Absolute Solvation Free Energies

✍ Scribed by Garrido, Nuno M.; Queimada, António J.; Jorge, Miguel; Macedo, Eugénia A.; Economou, Ioannis G.


Book ID
120390116
Publisher
American Chemical Society
Year
2009
Tongue
English
Weight
858 KB
Volume
5
Category
Article
ISSN
1549-9618

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## 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