What Is the Dielectric Constant of a Protein When Its Backbone Is Fixed? - École polytechnique Accéder directement au contenu
Article Dans Une Revue Journal of Chemical Theory and Computation Année : 2013

What Is the Dielectric Constant of a Protein When Its Backbone Is Fixed?

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 Frohlich-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.
Fichier non déposé

Dates et versions

hal-00984670 , version 1 (28-04-2014)

Identifiants

Citer

Thomas Simonson. What Is the Dielectric Constant of a Protein When Its Backbone Is Fixed?. Journal of Chemical Theory and Computation, 2013, 9 (10), pp.4603-4608. ⟨10.1021/ct400398e⟩. ⟨hal-00984670⟩
64 Consultations
0 Téléchargements

Altmetric

Partager

Gmail Facebook X LinkedIn More