✦ LIBER ✦

Binding Pathways of Ligands to HIV-1 Protease: Coarse-grained and Atomistic Simulations

✍ Scribed by Chia-En A. Chang; Joanna Trylska; Valentina Tozzini; J. Andrew McCammon

Book ID: 111368376
Publisher: John Wiley and Sons
Year: 2007
Tongue: English
Weight: 659 KB
Volume: 69
Category: Article
ISSN: 1747-0277
DOI: 10.1111/j.1747-0285.2007.00464.x

No coin nor oath required. For personal study only.

📜 SIMILAR VOLUMES

Gated Binding of Ligands to HIV-1 Protea

Gated Binding of Ligands to HIV-1 Protease: Brownian Dynamics Simulations in a Coarse-Grained Model

✍ Chang, Chia-En; Shen, Tongye; Trylska, Joanna; Tozzini, Valentina; McCammon, J. 📂 Article 📅 2006 🏛 Biophysical Society 🌐 English ⚖ 254 KB

HIV-1 Protease Substrate Binding and Pro

HIV-1 Protease Substrate Binding and Product Release Pathways Explored with Coarse-Grained Molecular Dynamics

✍ Trylska, Joanna; Tozzini, Valentina; Chang, Chia-en A.; McCammon, J. Andrew 📂 Article 📅 2007 🏛 Biophysical Society 🌐 English ⚖ 1021 KB

Multiscale simulation of soft matter sys

Multiscale simulation of soft matter systems – from the atomistic to the coarse-grained level and back

✍ Peter, Christine; Kremer, Kurt 📂 Article 📅 2009 🏛 Royal Society of Chemistry 🌐 English ⚖ 881 KB

Water-Driven Cavity–Ligand Binding: Comp

Water-Driven Cavity–Ligand Binding: Comparison of Thermodynamic Signatures from Coarse-Grained and Atomic-Level Simulations

✍ Baron, Riccardo; Molinero, Valeria 📂 Article 📅 2012 🏛 American Chemical Society 🌐 English ⚖ 503 KB

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

Computer simulations of ligand–protein b

Computer simulations of ligand–protein binding with ensembles of protein conformations: A Monte Carlo study of HIV-1 protease binding energy landscapes

✍ Djamal Bouzida; Paul A. Rejto; Sandra Arthurs; Anthony B. Colson; Stephan T. Fre 📂 Article 📅 1999 🏛 John Wiley and Sons 🌐 English ⚖ 470 KB 👁 2 views

We present the results of molecular docking simulations with HIV-1 protease for the sb203386 and skf107457 inhibitors by Monte Carlo simulated annealing. A simplified piecewise linear energy function, the standard AMBER force field, and the AMBER force field with solvation and a soft-core smoothing