Article
Predicting structural effects in HIV-1 protease mutant complexes with flexible ligand docking and protein side-chain optimization.
Proteins - 1 Nov 1998
Schaffer L, Verkhivker G M
Abstract excerpt
We present a computational approach for predicting structures of ligand-protein complexes and analyzing binding energy landscapes that combines Monte Carlo simulated annealing technique to determine the ligand bound conformation with the dead-end elimination algorithm for side-chain optimization...
Topics
- HIV Protease
- HIV Protease Inhibitors
- HIV-1
- Imidazoles
- Ligands
- Monte Carlo Method
- Mutation
- Protein Binding
- Protein Conformation