Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Predicting protein dynamics from structural ensembles   The biological properties of proteins are uniquely determined by their
structure and dynamics. A protein in solution populates a structural ensemble
of metastable configurations around the global fold. From overall rotation to
local fluctuations, the dynamics of proteins can cover several orders of
magnitude in time scales. We propose a simulation-free coarse-grained approach
which utilizes knowledge of the important metastable folded states of the
protein to predict the protein dynamics. This approach is based upon the
Langevin Equation for Protein Dynamics (LE4PD), a Langevin formalism in the
coordinates of the protein backbone. The linear modes of this Langevin
formalism organize the fluctuations of the protein, so that more extended
dynamical cooperativity relates to increasing energy barriers to mode
diffusion. The accuracy of the LE4PD is verified by analyzing the predicted
dynamics across a set of seven different proteins for which both relaxation
data and NMR solution structures are available. Using experimental NMR
conformers as the input structural ensembles, LE4PD predicts quantitatively
accurate results, with correlation coefficient \r{ho} = .93 to NMR backbone
relaxation measurements for the seven proteins. The NMR solution structure
derived ensemble and predicted dynamical relaxation is compared with molecular
dy- namics simulation-derived structural ensembles and LE4PD predictions, and
are consistent in the timescale of the simulations. The use of the experimental
NMR conformers frees the approach from computationally demanding simulations.

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The categories of this paper are: chao-dyn
7
The categories of this paper are: hep-th
36
The categories of this paper are: cmp-lg
15
The categories of this paper are: nucl-ex
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The categories of this paper are: eess
24
The categories of this paper are: dg-ga
26
The categories of this paper are: bayes-an
23
The categories of this paper are: solv-int
35
The categories of this paper are: mtrl-th
32
The categories of this paper are: atom-ph
18
The categories of this paper are: econ
1
The categories of this paper are: cs
16
The categories of this paper are: stat
33
The categories of this paper are: plasm-ph
30
The categories of this paper are: q-alg
14
The categories of this paper are: math-ph