Binding Free Energy Contributions of Interfacial Waters in HIV-1 Protease/Inhibitor Complexes
β Scribed by Lu, Yipin; Yang, Chao-Yie; Wang, Shaomeng
- Book ID
- 120550298
- Publisher
- American Chemical Society
- Year
- 2006
- Tongue
- English
- Weight
- 398 KB
- Volume
- 128
- Category
- Article
- ISSN
- 0002-7863
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## Background: The accurate prediction of enzyme-substrate interaction energies is one of the major challenges in computational biology. this study describes the improvement of protein-ligand binding energy prediction by incorporating protein flexibility through the use of molecular dynamics (md) s
## Abstract We have developed a simple approach for the evaluation of the free energies of inhibitor binding to the protease of the human immunodeficiency virus (HIVβ1 PR). Our algorithm is based on the observation that most groups that line the binding pockets of this enzyme are hydrophobic in nat