Instruct: Identify the main and secondary category of Arxiv papers based on the titles and abstracts
Query: A Nonlinear Boundary Condition for Continuum Models of Biomolecular
  Electrostatics   Understanding the behavior of biomolecules such as proteins requires
understanding the critical influence of the surrounding fluid (solvent)
environment--water with mobile salt ions such as sodium. Unfortunately, for
many studies, fully atomistic simulations of biomolecules, surrounded by
thousands of water molecules and ions are too computationally slow. Continuum
solvent models based on macroscopic dielectric theory (e.g. the Poisson
equation) are popular alternatives, but their simplicity fails to capture
well-known phenomena of functional significance. For example, standard theories
predict that electrostatic response is symmetric with respect to the sign of an
atomic charge, even though response is in fact strongly asymmetric if the
charge is near the biomolecule surface. In this work, we present an asymmetric
continuum theory that captures the essential physical mechanism--the finite
size of solvent atoms--using a nonlinear boundary condition (NLBC) at the
dielectric interface between the biomolecule and solvent. Numerical
calculations using boundary-integral methods demonstrate that the new NLBC
model reproduces a wide range of results computed by more realistic, and
expensive, all-atom molecular-dynamics (MD) simulations in explicit water. We
discuss model extensions such as modeling dilute-electrolyte solvents with
Debye-Huckel theory (the linearized Poisson-Boltzmann equation) and
opportunities for the electromagnetics community to contribute to research in
this important area of molecular nanoscience and engineering.

20
The categories of this paper are: acc-phys
18
The categories of this paper are: econ
25
The categories of this paper are: patt-sol
10
The categories of this paper are: q-bio
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The categories of this paper are: quant-ph
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The categories of this paper are: math-ph
24
The categories of this paper are: dg-ga
8
The categories of this paper are: hep-ex
2
The categories of this paper are: math
37
The categories of this paper are: supr-con
30
The categories of this paper are: q-alg
7
The categories of this paper are: hep-th
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The categories of this paper are: adap-org
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The categories of this paper are: alg-geom
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The categories of this paper are: comp-gas
36
The categories of this paper are: cmp-lg