Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Microcanonical thermostatistics of coarse-grained proteins with
  amyloidogenic propensity   The formation of fibrillar aggregates seems to be a common characteristic of
polypeptide chains, although the observation of these aggregates may depend on
appropriate experimental conditions. Partially folded intermediates seem to
have an important role in the generation of protein aggregates, and a mechanism
for this fibril formation considers that these intermediates also correspond to
metastable states with respect to the fibrillar ones. Here, using a
coarse-grained (CG) off-lattice model, we carry out a comparative analysis of
the thermodynamic aspects characterizing the folding transition with respect to
the propensity for aggregation of four different systems: two isoforms of the
amyloid $\beta$-protein, the Src SH3 domain, and the human prion proteins
(hPrP). Microcanonical analysis of the data obtained from replica exchange
method (REM) is conducted to evaluate the free-energy barrier and latent heat
in these models. The simulations of the amyloid $\beta$ isoforms and Src SH3
domain indicated that the folding process described by this CG model is related
to a negative specific heat, a phenomenon that can only be verified in the
microcanonical ensemble in first-order phase transitions. The CG simulation of
the hPrP heteropolymer yielded a continuous folding transition. The absence of
a free-energy barrier and latent heat favors the presence of partially unfolded
conformations, and in this context, this thermodynamic aspect could explain the
reason why the hPrP heteropolymer is more aggregation-prone than the other
heteropolymers considered in this study. We introduced the hydrophobic radius
of gyration as an order parameter and found that it can be used to obtain
reliable information about the hydrophobic packing and the transition
temperatures in the folding process.

26
The categories of this paper are: bayes-an
13
The categories of this paper are: quant-ph
18
The categories of this paper are: econ
16
The categories of this paper are: stat
0
The categories of this paper are: hep-ph
31
The categories of this paper are: ao-sci
5
The categories of this paper are: gr-qc
36
The categories of this paper are: cmp-lg
1
The categories of this paper are: cs
22
The categories of this paper are: chao-dyn
34
The categories of this paper are: chem-ph
27
The categories of this paper are: comp-gas
7
The categories of this paper are: hep-th
2
The categories of this paper are: math
4
The categories of this paper are: cond-mat
11
The categories of this paper are: hep-lat