Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: Automatic parametrization of implicit solvent models for the blind
  prediction of solvation free energies   In this work, a systematic protocol is proposed to automatically parametrize
implicit solvent models with polar and nonpolar components. The proposed
protocol utilizes the classical Poisson model or the Kohn-Sham density
functional theory (KSDFT) based polarizable Poisson model for modeling polar
solvation free energies. For the nonpolar component, either the standard model
of surface area, molecular volume, and van der Waals interactions, or a model
with atomic surface areas and molecular volume is employed. Based on the
assumption that similar molecules have similar parametrizations, we develop
scoring and ranking algorithms to classify solute molecules. Four sets of
radius parameters are combined with four sets of charge force fields to arrive
at a total of 16 different parametrizations for the Poisson model. A large
database with 668 experimental data is utilized to validate the proposed
protocol. The lowest leave-one-out root mean square (RMS) error for the
database is 1.33k cal/mol. Additionally, five subsets of the database, i.e.,
SAMPL0-SAMPL4, are employed to further demonstrate that the proposed protocol
offers some of the best solvation predictions. The optimal RMS errors are 0.93,
2.82, 1.90, 0.78, and 1.03 kcal/mol, respectively for SAMPL0, SAMPL1, SAMPL2,
SAMPL3, and SAMPL4 test sets. These results are some of the best, to our best
knowledge.

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The categories of this paper are: astro-ph
23
The categories of this paper are: solv-int
34
The categories of this paper are: chem-ph
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The categories of this paper are: gr-qc
4
The categories of this paper are: cond-mat
31
The categories of this paper are: ao-sci
36
The categories of this paper are: cmp-lg
32
The categories of this paper are: atom-ph
26
The categories of this paper are: bayes-an
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The categories of this paper are: eess
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The categories of this paper are: hep-ph
18
The categories of this paper are: econ
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The categories of this paper are: nlin
25
The categories of this paper are: patt-sol
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The categories of this paper are: nucl-th
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The categories of this paper are: q-fin