✦ LIBER ✦

Free Energy Calculation And Decomposition Of Hiv-1 Protease-Darunavir Binding By MM-PB/GBSA And Thermodynamic Integration Method

✍ Scribed by Cai, Yufeng

Book ID: 119204879
Publisher: Biophysical Society
Year: 2009
Tongue: English
Weight: 34 KB
Volume: 96
Category: Article
ISSN: 0006-3495
DOI: 10.1016/j.bpj.2008.12.341

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Free energy calculations for theophyllin

Free energy calculations for theophylline binding to an RNA aptamer: Comparison of MM-PBSA and thermodynamic integration methods

✍ Hiroaki Gouda; Irwin D. Kuntz; David A. Case; Peter A. Kollman 📂 Article 📅 2002 🏛 Wiley (John Wiley & Sons) 🌐 English ⚖ 408 KB 👁 2 views

Accurate prediction of protonation state

Accurate prediction of protonation state as a prerequisite for reliable MM-PB(GB)SA binding free energy calculations of HIV-1 protease inhibitors

✍ Kitiyaporn Wittayanarakul; Supot Hannongbua; Michael Feig 📂 Article 📅 2008 🏛 John Wiley and Sons 🌐 English ⚖ 531 KB

## Abstract Binding free energies were calculated for the inhibitors lopinavir, ritonavir, saquinavir, indinavir, amprenavir, and nelfinavir bound to HIV‐1 protease. An MMPB/SA‐type analysis was applied to conformational samples from 3 ns explicit solvent molecular dynamics simulations of the enzym

Investigation on the mechanism for the b

Investigation on the mechanism for the binding and drug resistance of wild type and mutations of G86 residue in HIV-1 protease complexed with Darunavir by molecular dynamic simulation and free energy calculation

✍ Li, Dan; Zhang, Ying; Zhao, Run-Ning; Fan, Song; Han, Ju-Guang 📂 Article 📅 2014 🏛 Springer-Verlag 🌐 English ⚖ 464 KB

Does a diol cyclic urea inhibitor of HIV

Does a diol cyclic urea inhibitor of HIV-1 protease bind tighter than its corresponding alcohol form? A study by free energy perturbation and continuum electrostatics calculations

✍ Lu Wang; Yong Duan; Pieter Stouten; George V. De Lucca; Ronald M. Klabe; Peter A 📂 Article 📅 2001 🏛 Springer Netherlands 🌐 English ⚖ 132 KB