𝔖 Bobbio Scriptorium
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On the calculation of absolute free energies from molecular-dynamics or Monte Carlo data

✍ Scribed by Huang, Lei; Makarov, Dmitrii E.

Book ID
120494227
Publisher
American Institute of Physics
Year
2006
Tongue
English
Weight
900 KB
Volume
124
Category
Article
ISSN
0021-9606

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✍ 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