A recently developed method for predicting binding affinities in ligandแreceptor 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
โฆ LIBER โฆ
Free energy of a trans-membrane pore calculated from atomistic molecular dynamics simulations
โ Scribed by Wohlert, J.; den Otter, W. K.; Edholm, O.; Briels, W. J.
- Book ID
- 120445075
- Publisher
- American Institute of Physics
- Year
- 2006
- Tongue
- English
- Weight
- 727 KB
- Volume
- 124
- Category
- Article
- ISSN
- 0021-9606
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