Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Entropy and enthalpy of interaction between amino acid side chains in
  nanopores   Understanding the stabilities of proteins in nanopores requires a
quantitative description of confinement induced interactions between amino acid
side chains. We use molecular dynamics simulations to study the nature of
interactions between the side chain pairs ALA-PHE, SER-ASN and LYS-GLU in bulk
water and in water-filled nanopores. The temperature dependence of the bulk
solvent potentials of mean force and the interaction free energies in
cylindrical and spherical nanopores is used to identify the corresponding
entropic and enthalpic components. The entropically stabilized hydrophobic
interaction between ALA and PHE in bulk water is enthalpically dominated upon
confinement depending on the relative orientations between the side chains. In
the case of SER-ASN, hydrogen bonded configurations that are similar in bulk
water are thermodynamically distinct in a cylindrical pore, thus making rotamer
distributions different from those in the bulk. Remarkably, salt bridge
formation between LYS-GLU is stabilized by entropy in contrast to the bulk.
Implications of our findings for confinement-induced alterations in protein
stability are briefly outlined.

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The categories of this paper are: astro-ph
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The categories of this paper are: chao-dyn
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The categories of this paper are: hep-ex
34
The categories of this paper are: chem-ph
27
The categories of this paper are: comp-gas
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The categories of this paper are: bayes-an
0
The categories of this paper are: hep-ph
30
The categories of this paper are: q-alg
36
The categories of this paper are: cmp-lg
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The categories of this paper are: cs
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The categories of this paper are: nucl-ex
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The categories of this paper are: hep-th
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The categories of this paper are: adap-org
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The categories of this paper are: q-fin
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The categories of this paper are: nlin
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The categories of this paper are: stat