4.5 Article

Water molecule ordering on the surface of an intrinsically disordered protein

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Full structural ensembles of intrinsically disordered proteins from unbiased molecular dynamics simulations

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Summary: The study demonstrates that enhancing the sampling using Hamiltonian replica exchange molecular simulation (HREMD) leads to accurate unbiased ensembles of intrinsically disordered proteins. Standard molecular simulation cannot reproduce small-angle scattering data as well as HREMD, highlighting the utility of the suggested approach.

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