Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Inclusion of Enclosed Hydration Effects in the Binding Free Energy
  Estimation of Dopamine D3 Receptor Complexes   Confined hydration and conformational flexibility are some of the challenges
encountered for the rational design of selective antagonists of G-protein
coupled receptors. We present a set of C3-substituted (-)-stepholidine
derivatives as potent binders of the dopamine D3 receptor. The compounds are
characterized biochemically, as well as by computer modeling using a novel
molecular dynamics-based alchemical binding free energy approach which
incorporates the effect of the displacement of enclosed water molecules from
the binding site. The free energy of displacement of specific hydration sites
is obtained using the Hydration Site Analysis method with explicit solvation.
This work underscores the critical role of confined hydration and
conformational reorganization in the molecular recognition mechanism of
dopamine receptors and illustrates the potential of binding free energy models
to represent these key phenomena.

36
The categories of this paper are: cmp-lg
9
The categories of this paper are: nlin
26
The categories of this paper are: bayes-an
19
The categories of this paper are: eess
1
The categories of this paper are: cs
28
The categories of this paper are: alg-geom
37
The categories of this paper are: supr-con
17
The categories of this paper are: q-fin
35
The categories of this paper are: mtrl-th
24
The categories of this paper are: dg-ga
7
The categories of this paper are: hep-th
29
The categories of this paper are: funct-an
10
The categories of this paper are: q-bio
25
The categories of this paper are: patt-sol
31
The categories of this paper are: ao-sci
11
The categories of this paper are: hep-lat