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231223s2010 xx |||||o 00| ||eng c |
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|a 10.1002/jcc.21446
|2 doi
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|a pubmed24n0643.xml
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|e rakwb
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|a eng
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| 100 |
1 |
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|a Bond, Stephen D
|e verfasserin
|4 aut
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| 245 |
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|a A first-order system least-squares finite element method for the Poisson-Boltzmann equation
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|c 2010
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|a Text
|b txt
|2 rdacontent
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|a ƒaComputermedien
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|2 rdamedia
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|a ƒa Online-Ressource
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|a Date Completed 19.07.2010
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|a Date Revised 21.11.2013
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|a published: Print
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|a Citation Status MEDLINE
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|a Copyright 2009 Wiley Periodicals, Inc.
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|a The Poisson-Boltzmann equation is an important tool in modeling solvent in biomolecular systems. In this article, we focus on numerical approximations to the electrostatic potential expressed in the regularized linear Poisson-Boltzmann equation. We expose the flux directly through a first-order system form of the equation. Using this formulation, we propose a system that yields a tractable least-squares finite element formulation and establish theory to support this approach. The least-squares finite element approximation naturally provides an a posteriori error estimator and we present numerical evidence in support of the method. The computational results highlight optimality in the case of adaptive mesh refinement for a variety of molecular configurations. In particular, we show promising performance for the Born ion, Fasciculin 1, methanol, and a dipole, which highlights robustness of our approach
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|a Journal Article
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|a Research Support, Non-U.S. Gov't
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|a Research Support, U.S. Gov't, Non-P.H.S.
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|a Elapid Venoms
|2 NLM
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|a fasciculin
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|a 86697-68-9
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|a Methanol
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|a Y4S76JWI15
|2 NLM
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|a Chaudhry, Jehanzeb Hameed
|e verfasserin
|4 aut
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| 700 |
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|a Cyr, Eric C
|e verfasserin
|4 aut
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| 700 |
1 |
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|a Olson, Luke N
|e verfasserin
|4 aut
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| 773 |
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|i Enthalten in
|t Journal of computational chemistry
|d 1984
|g 31(2010), 8 vom: 01. Juni, Seite 1625-35
|w (DE-627)NLM098138448
|x 1096-987X
|7 nnns
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| 773 |
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|g volume:31
|g year:2010
|g number:8
|g day:01
|g month:06
|g pages:1625-35
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|u http://dx.doi.org/10.1002/jcc.21446
|3 Volltext
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