Passer à la navigation principale Passer à la recherche Passer au contenu principal

What is the dielectric constant of a protein when its backbone is fixed?

Résultats de recherche: Contribution à un journalArticleRevue par des pairs

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 originaleAnglais
Pages (de - à)4603-4608
Nombre de pages6
journalJournal of Chemical Theory and Computation
Volume9
Numéro de publication10
Les DOIs
étatPublié - 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