A recently developed method for predicting binding affinities in ligand᎐receptor 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
✦ LIBER ✦
Free energy calculation from steered molecular dynamics simulations using Jarzynski’s equality
✍ Scribed by Park, Sanghyun; Khalili-Araghi, Fatemeh; Tajkhorshid, Emad; Schulten, Klaus
- Book ID
- 118070392
- Publisher
- American Institute of Physics
- Year
- 2003
- Tongue
- English
- Weight
- 581 KB
- Volume
- 119
- Category
- Article
- ISSN
- 0021-9606
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