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We have performed all atom molecular dynamics simulations on the projectiondomain of the intrinsically disordered htau40 protein. After generating asuitable ensemble of starting conformations at high temperatures, at roomtemperature in an adaptive box algorithm we have generated histograms for theradius of gyration, secondary structure time series, generated model smallangle x-ray scattering intensities, and model chemical shift plots forcomparison to nuclear magnetic resonance data for solvated and filamentous tau.Significantly, we find that the chemical shift spectrum is more consistent withfilamentous tau than full length solution based tau. We have also carried outprinciple component analysis and find three basics groups: compact globules,tadpoles, and extended hinging structures. To validate the adaptive box and ourforce field choice, we have run limited simulations in a large conventional boxwith varying force fields and find that our essential results are unchanged. Wealso performed two simulations with the TIP4P-D water model, the effects ofwhich depended on whether the initial configuration was compact or extended.

All-atom Molecular Dynamics Simulations of the Projection Domain of the Intrinsically Disordered htau40 Protein