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
β¦ LIBER β¦
Calculation of absolute protein-ligand binding free energy from computer simulations
β Scribed by Woo, H.-J.; Roux, B.
- Book ID
- 118052376
- Publisher
- National Academy of Sciences
- Year
- 2005
- Tongue
- English
- Weight
- 368 KB
- Volume
- 102
- Category
- Article
- ISSN
- 0027-8424
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