Determination of Membrane-Insertion Free Energies by Molecular Dynamics Simulations
✍ Scribed by Gumbart, James; Roux, Benoît
- Book ID
- 119210302
- Publisher
- Biophysical Society
- Year
- 2012
- Tongue
- English
- Weight
- 598 KB
- Volume
- 102
- Category
- Article
- ISSN
- 0006-3495
No coin nor oath required. For personal study only.
📜 SIMILAR VOLUMES
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
## Background: The accurate prediction of enzyme-substrate interaction energies is one of the major challenges in computational biology. this study describes the improvement of protein-ligand binding energy prediction by incorporating protein flexibility through the use of molecular dynamics (md) s