Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: All-atom Molecular Dynamics Simulations of the Projection Domain of the
  Intrinsically Disordered htau40 Protein   We have performed all atom molecular dynamics simulations on the projection
domain of the intrinsically disordered htau40 protein. After generating a
suitable ensemble of starting conformations at high temperatures, at room
temperature in an adaptive box algorithm we have generated histograms for the
radius of gyration, secondary structure time series, generated model small
angle x-ray scattering intensities, and model chemical shift plots for
comparison to nuclear magnetic resonance data for solvated and filamentous tau.
Significantly, we find that the chemical shift spectrum is more consistent with
filamentous tau than full length solution based tau. We have also carried out
principle component analysis and find three basics groups: compact globules,
tadpoles, and extended hinging structures. To validate the adaptive box and our
force field choice, we have run limited simulations in a large conventional box
with varying force fields and find that our essential results are unchanged. We
also performed two simulations with the TIP4P-D water model, the effects of
which depended on whether the initial configuration was compact or extended.

1
The categories of this paper are: cs
32
The categories of this paper are: atom-ph
27
The categories of this paper are: comp-gas
30
The categories of this paper are: q-alg
14
The categories of this paper are: math-ph
26
The categories of this paper are: bayes-an
22
The categories of this paper are: chao-dyn
25
The categories of this paper are: patt-sol
4
The categories of this paper are: cond-mat
37
The categories of this paper are: supr-con
35
The categories of this paper are: mtrl-th
19
The categories of this paper are: eess
6
The categories of this paper are: astro-ph
36
The categories of this paper are: cmp-lg
9
The categories of this paper are: nlin
23
The categories of this paper are: solv-int