Receptor flexibility in small-molecule docking calculations
β Scribed by Daria B. Kokh; Rebecca C. Wade; Wolfgang Wenzel
- Book ID
- 112232675
- Publisher
- Wiley (John Wiley & Sons)
- Year
- 2011
- Tongue
- English
- Weight
- 542 KB
- Volume
- 1
- Category
- Article
- ISSN
- 1759-0876
- DOI
- 10.1002/wcms.29
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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
In this paper, a method of simulating the docking of small flexible ligands to flexible receptors in water is reported. The method is based on molecular dynamics simulations and is an extension of an algorithm previously reported by Di Nola et al. (Di Nola et al., Proteins 1994;19:174-182). The meth