𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Binding Free Energy Contributions of Interfacial Waters in HIV-1 Protease/Inhibitor Complexes

✍ 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

No coin nor oath required. For personal study only.


πŸ“œ SIMILAR VOLUMES


Improved prediction of HIV-1 protease-in
✍ Ekachai Jenwitheesuk; Ram Samudrala πŸ“‚ Article πŸ“… 2003 πŸ› BioMed Central 🌐 English βš– 710 KB

## 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

Solvent accessibility as a predictive to
✍ Vladimir Nauchitel; M. Carmen Villa Verde; Fredy Sussman πŸ“‚ Article πŸ“… 1995 πŸ› Cold Spring Harbor Laboratory Press 🌐 English βš– 900 KB

## 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 (HIV‐1 PR). Our algorithm is based on the observation that most groups that line the binding pockets of this enzyme are hydrophobic in nat