Aug 19, 2008 · We describe the Binding Affinity Calculator (BAC), a tool for the automated calculation of HIV-1 protease−ligand binding affinities. The tool ...
Aug 19, 2008 · We describe the Binding Affinity Calculator (BAC), a tool for the automated calculation of HIV-1 protease-ligand binding affinities. The tool ...
The tool employs fully atomistic molecular simulations alongside the well established molecular mechanics. Poisson-Boltzmann solvent accessible surface area ( ...
We describe the Binding Affinity Calculator (BAC), a tool for the automated calculation of HIV-1 protease-ligand binding affinities. ... This enables the efficacy ...
Oct 22, 2024 · ChemInform Abstract: Automated Molecular Simulation Based Binding Affinity Calculator for Ligand-Bound HIV1 Proteases. December 2008; ChemInform ...
A workflow tool that runs and analyses simulations designed to assess how well drugs bind to their target proteins and the impact of changes to those proteins.
Improved prediction of HIV-1 protease-inhibitor binding energies ...
pmc.ncbi.nlm.nih.gov › PMC154089
This study describes the improvement of protein-ligand binding energy prediction by incorporating protein flexibility through the use of molecular dynamics (MD) ...
Rapid and reliable binding affinity prediction of ... Automated molecular simulation based binding affinity calculator for ligand-bound HIV-1 proteases.
Automated Molecular Simulation Based Binding Affinity Calculator for Ligand-Bound HIV-1 Proteases. Sadiq, S. Kashif; Wright, David; Watson, Simon J. Journal ...
Coveney, Automated Molecular Simulation-Based Binding Affinity Calculator for Ligand-Bound HIV-1 Proteases, Journal of Chemical Information and Modeling, 48 ...