Ligand binding: functional site location, similarity and docking
β Scribed by Stephen J Campbell; Nicola D Gold; Richard M Jackson; David R Westhead
- Book ID
- 114314628
- Publisher
- Elsevier Science
- Year
- 2003
- Tongue
- English
- Weight
- 147 KB
- Volume
- 13
- Category
- Article
- ISSN
- 0959-440X
No coin nor oath required. For personal study only.
π SIMILAR VOLUMES
A novel procedure for docking ligands in a flexible binding site is presented. It relies on conjugate gradient minimization, during which nonbonded interactions are gradually switched on. Short Monte Carlo minimization runs are performed on the most promising candidates. Solvation is implicitly take
## Abstract Present docking methodologies simulate only one single ligand at a time during docking process. In reality, the molecular recognition process always involves multiple molecular species. Typical proteinβligand interactions are, for example, substrate and cofactor in catalytic cycle; meta