A recently developed method for predicting binding affinities in ligandαreceptor complexes, based on interaction energy averaging and conformational sampling by molecular dynamics simulation, is presented. Polar and nonpolar contributions to the binding free energy are approximated by a linear scali
Molecular dynamics simulations: techniques, experimental basis and determination of free energies
β Scribed by W.F. van Gunsteren
- Publisher
- Elsevier Science
- Year
- 1986
- Tongue
- English
- Weight
- 141 KB
- Volume
- 4
- Category
- Article
- ISSN
- 0263-7855
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