𝔖 Bobbio Scriptorium
✦   LIBER   ✦

Application of the λ-Dynamics Method To Evaluate the Relative Binding Free Energies of Inhibitors to HCV Protease

✍ Scribed by Guo, Zhuyan; Durkin, James; Fischmann, Thierry; Ingram, Richard; Prongay, Andrew; Zhang, Rumin; Madison, Vincent

Book ID
120045616
Publisher
American Chemical Society
Year
2003
Tongue
English
Weight
128 KB
Volume
46
Category
Article
ISSN
0022-2623

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Absolute free energies of binding of pep
Absolute free energies of binding of peptide analogs to the HIV-1 protease from molecular dynamics simulations
✍ Christian Bartels; Armin Widmer; Claus Ehrhardt 📂 Article 📅 2005 🏛 John Wiley and Sons 🌐 English ⚖ 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

Solvent accessibility as a predictive to
Solvent accessibility as a predictive tool for the free energy of inhibitor binding to the HIV-1 protease
✍ Vladimir Nauchitel; M. Carmen Villa Verde; Fredy Sussman 📂 Article 📅 1995 🏛 Cold Spring Harbor Laboratory Press 🌐 English ⚖ 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