Relative Binding Free Energies of Peptide Inhibitors of HIV-1 Protease: The Influence of the Active Site Protonation State
β Scribed by Chen, Xiannong; Tropsha, Alexander
- Book ID
- 127169510
- Publisher
- American Chemical Society
- Year
- 1995
- Tongue
- English
- Weight
- 859 KB
- Volume
- 38
- Category
- Article
- ISSN
- 0022-2623
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π SIMILAR VOLUMES
## Abstract The constants of binding of five peptide analogs to the active site of the HIVβ1 asparticβprotease 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
## Abstract Binding free energies were calculated for the inhibitors lopinavir, ritonavir, saquinavir, indinavir, amprenavir, and nelfinavir bound to HIVβ1 protease. An MMPB/SAβtype analysis was applied to conformational samples from 3 ns explicit solvent molecular dynamics simulations of the enzym