Résumé
Monte Carlo (MC) simulations with a fixed protein backbone but mobile sidechains are common for acid/base constants and protein design. To characterize the fluctuations in these models, estimating the Fröhlich-Kirkwood dielectric constant can give physical insight and allow comparison both with models that are more rigorous (fully flexible) and ones that are simpler (Poisson-Boltmann without any explicit protein flexibility). MC simulations of two small proteins yield protein dielectric constants of 12 and 14, about 70% of the result from MD (16 and 22). Thus, the consistency between the fully explicit MD and partly explicit MC is only fair.
| langue originale | Anglais |
|---|---|
| Pages (de - à) | 4603-4608 |
| Nombre de pages | 6 |
| journal | Journal of Chemical Theory and Computation |
| Volume | 9 |
| Numéro de publication | 10 |
| Les DOIs | |
| état | Publié - 8 oct. 2013 |
Empreinte digitale
Examiner les sujets de recherche de « What is the dielectric constant of a protein when its backbone is fixed? ». Ensemble, ils forment une empreinte digitale unique.Contient cette citation
- APA
- Author
- BIBTEX
- Harvard
- Standard
- RIS
- Vancouver