Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Ab initio investigation of the adsorption of zoledronic acid molecule on
  hydroxyapatite (001) surface: an atomistic insight of bone protection   We report a computational study of the adsorption of zoledronic acid molecule
on hydroxyapatite (001) surface within ab initio density functional theory. The
systematic study has been performed, from hydroxyapatite bulk and surface, and
zoledronic acid molecule to the adsorption of the molecule on the surface. The
optimized bond lengths and bond angles were obtained and analyzed, giving an
evidence of structural similarity between subjects under study. The formation
energies of hydroxyapatite (001) surfaces with two kinds of terminations were
computed as about 1.2 and 1.5 J/m^2 with detailed atomistic structural
information. We determined the adsorption energies of zoledronic acid molecule
on the surfaces, which are -260 kJ/mol at 0.25 ML and -400 kJ/mol at 0.5 ML. An
atomistic insight of strong binding affinity of zoledronic acid to the
hydroxyapatite surface was given and discussed.

26
The categories of this paper are: bayes-an
35
The categories of this paper are: mtrl-th
14
The categories of this paper are: math-ph
30
The categories of this paper are: q-alg
1
The categories of this paper are: cs
29
The categories of this paper are: funct-an
27
The categories of this paper are: comp-gas
5
The categories of this paper are: gr-qc
23
The categories of this paper are: solv-int
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The categories of this paper are: alg-geom
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The categories of this paper are: econ
32
The categories of this paper are: atom-ph
2
The categories of this paper are: math
11
The categories of this paper are: hep-lat
8
The categories of this paper are: hep-ex
21
The categories of this paper are: adap-org