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Journal Articles Journal of Chemical Theory and Computation Year : 2013

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

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

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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⟩
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