Flap opening in HIV-1 protease simulated by ‘activated’ molecular dynamics
✍ Scribed by Collins, Jack R. ;Burt, Stanley K. ;Erickson, John W.
- Book ID
- 109964721
- Publisher
- Nature Publishing Group
- Year
- 1995
- Tongue
- English
- Weight
- 772 KB
- Volume
- 2
- Category
- Article
- ISSN
- 1545-9993
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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
We have performed eight 1-ns in vacuo molecular dynamics simulations of HIV-1 reverse transcriptase (RT). Starting with the p66 thumb subdomain in an upright configuration, the p66 thumb moved down over the palm during six of the eight trajectories, in excellent agreement with the crystallographic s