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
✦ LIBER ✦
Molecular modelling prediction of ligand binding site flexibility
✍ Scribed by Ami Yi-Ching Yang; Per Källblad; Ricardo L. Mancera
- Book ID
- 111588818
- Publisher
- Springer Netherlands
- Year
- 2004
- Tongue
- English
- Weight
- 365 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0920-654X
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