Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Cavity-ligand binding in a simple two-dimensional water model   By means of Monte Carlo computer simulations in the isothermal-isobaric
ensemble, we investigated the interaction of a hydrophobic ligand with the
hydrophobic surfaces of various curvatures (planar, convex and concave). A
simple two-dimensional model of water, hydrophobic ligand and surface was used.
Hydration/dehidration phenomena concerning water molecules confined close to
the molecular surface were investigated. A notable dewetting of the hydrophobic
surfaces was observed together with the reorientation of the water molecules
close to the surface. The hydrogen bonding network was formed to accommodate
cavities next to the surfaces as well as beyond the first hydration shell. The
effects were most strongly pronounced in the case of concave surfaces having
large curvature. This simplified model can be further used to evaluate the
thermodynamic fingerprint of the docking of hydrophobic ligands.

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The categories of this paper are: atom-ph
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The categories of this paper are: bayes-an
25
The categories of this paper are: patt-sol
22
The categories of this paper are: chao-dyn
36
The categories of this paper are: cmp-lg
13
The categories of this paper are: quant-ph
37
The categories of this paper are: supr-con
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The categories of this paper are: eess
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The categories of this paper are: alg-geom
16
The categories of this paper are: stat
3
The categories of this paper are: physics
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The categories of this paper are: funct-an
35
The categories of this paper are: mtrl-th
20
The categories of this paper are: acc-phys
24
The categories of this paper are: dg-ga
23
The categories of this paper are: solv-int