Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: On the properties of a single OPLS-UA model curcumin molecule in water,
  methanol and dimethyl sulfoxide. Molecular dynamics computer simulation
  results   The properties of model solutions consisting of a solute --- single curcumin
molecule in water, methanol and dimethyl sulfoxide solvents have been studied
using molecular dynamics (MD) computer simulations in the isobaric-isothermal
ensemble. The united atom OPLS force field (OPLS-UA) model for curcumin
molecule proposed by us recently [J. Mol. Liq., 2016, 223, 707] in combination
with the SPC/E water, and the OPLS-UA type models for methanol and dimethyl
sulfoxide have been applied. We have described changes of the internal
structure of the solute molecule induced by different solvent media in very
detail. The pair distribution functions between particular fragments of a
solute molecule with solvent particles have been analyzed. Statistical features
of the hydrogen bonding between different species were explored. Finally, we
have obtained a self-diffusion coefficient of curcumin molecules in three model
solvents.

12
The categories of this paper are: nucl-th
6
The categories of this paper are: astro-ph
2
The categories of this paper are: math
27
The categories of this paper are: comp-gas
7
The categories of this paper are: hep-th
22
The categories of this paper are: chao-dyn
1
The categories of this paper are: cs
18
The categories of this paper are: econ
34
The categories of this paper are: chem-ph
16
The categories of this paper are: stat
24
The categories of this paper are: dg-ga
5
The categories of this paper are: gr-qc
30
The categories of this paper are: q-alg
28
The categories of this paper are: alg-geom
8
The categories of this paper are: hep-ex
31
The categories of this paper are: ao-sci