Literature DB >> 21152236

A Sixth-order Image Approximation to the Ionic Solvent Induced Reaction Field.

Ming Xiang1, Shaozhong Deng, Wei Cai.   

Abstract

A recent article by Deng and Cai introduced fourth-order image approximations to the reaction field for a charge inside a dielectric sphere immersed in a solvent of low ionic strength. To represent such a reaction field, the image approximations employ a point charge at the classical Kelvin image point and two line charges that extend from the Kelvin image point along the radial direction to infinity. In this paper, a sixth-order image approximation is developed, using the same point charge with three different line charges. Procedures on how to discretize the line charges by point image charges and how to implement the resulting point image approximation in O(N) complexity for potential and force field calculations are included. Numerical results demonstrate the sixth-order convergence rate of the image approximation and the O(N) complexity of the fast implementation of the point image approximation.

Entities:  

Year:  2009        PMID: 21152236      PMCID: PMC2998241          DOI: 10.1007/s10915-009-9307-z

Source DB:  PubMed          Journal:  J Sci Comput        ISSN: 0885-7474            Impact factor:   2.592


  4 in total

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Journal:  J Comput Chem       Date:  2004-12       Impact factor: 3.376

2.  Evaluation of Poisson solvation models using a hybrid explicit/implicit solvent method.

Authors:  Michael S Lee; Mark A Olson
Journal:  J Phys Chem B       Date:  2005-03-24       Impact factor: 2.991

3.  Extending the Fast Multipole Method for Charges inside a Dielectric Sphere in an Ionic Solvent: High Order Image Approximations for Reaction Fields.

Authors:  Shaozhong Deng; Wei Cai
Journal:  J Comput Phys       Date:  2007-12-10       Impact factor: 3.553

4.  "New-version-fast-multipole-method" accelerated electrostatic interactions in biomolecular systems.

Authors:  Benzhuo Lu; Xiaolin Cheng; J Andrew McCammon
Journal:  J Comput Phys       Date:  2007-10-01       Impact factor: 3.553

  4 in total
  2 in total

1.  An image-based reaction field method for electrostatic interactions in molecular dynamics simulations of aqueous solutions.

Authors:  Yuchun Lin; Andrij Baumketner; Shaozhong Deng; Zhenli Xu; Donald Jacobs; Wei Cai
Journal:  J Chem Phys       Date:  2009-10-21       Impact factor: 3.488

2.  Fast Analytical Methods for Macroscopic Electrostatic Models in Biomolecular Simulations.

Authors:  Zhenli Xu; Wei Cai
Journal:  SIAM Rev Soc Ind Appl Math       Date:  2011-11-07       Impact factor: 10.780

  2 in total

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