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

Research output: Contribution to journalArticlepeer-review

Abstract

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.

Original languageEnglish
Pages (from-to)4603-4608
Number of pages6
JournalJournal of Chemical Theory and Computation
Volume9
Issue number10
DOIs
Publication statusPublished - 8 Oct 2013

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