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Literature DB >> 19655030

Image charge approximations of reaction fields in solvents with arbitrary ionic strength.

Abstract

In this paper, we report a new development of image charge approximations of reaction fields for a charge inside a dielectric spherical cavity immersed in an ionic solvent with arbitrary ionic strength. This new development removes the requirement of low ionic strength of the solvent in a previous result [S. Deng, W. Cai, Extending the fast multipole method for charges inside a dielectric sphere in an ionic solvent: high-order image approximations for reaction fields, J. Comput. Phys. 227 (2007) 1246-1266], thus extending the applicability of the image charge approximations of reaction fields in the modeling of bio-molecular solvation.

Entities: Chemical Gene

Year: 2009 PMID： 19655030 PMCID： PMC2719861 DOI： 10.1016/j.jcp.2008.11.023

Source DB: PubMed Journal: J Comput Phys ISSN： 0021-9991 Impact factor: 3.553

5 in total

1. Tanford-Kirkwood electrostatics for protein modeling.

Authors: J J Havranek; P B Harbury
Journal: Proc Natl Acad Sci U S A Date: 1999-09-28 Impact factor: 11.205

2. 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

3. Nonperiodic boundary conditions for solvated systems.

Authors: Gabriele Petraglio; Matteo Ceccarelli; Michele Parrinello
Journal: J Chem Phys Date: 2005-07-22 Impact factor: 3.488

4. Biased probability Monte Carlo conformational searches and electrostatic calculations for peptides and proteins.

Authors: R Abagyan; M Totrov
Journal: J Mol Biol Date: 1994-01-21 Impact factor: 5.469

5. [Electrostatic interactions of charged groups in an aqueous medium and their effect on the formation of the secondary structures of polypeptide chains].

Authors: A V Finkel'shteĭn
Journal: Mol Biol (Mosk) Date: 1977 Jul-Aug

5 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

Image charge approximations of reaction fields in solvents with arbitrary ionic strength.

1. Tanford-Kirkwood electrostatics for protein modeling.

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

3. Nonperiodic boundary conditions for solvated systems.

4. Biased probability Monte Carlo conformational searches and electrostatic calculations for peptides and proteins.

5. [Electrostatic interactions of charged groups in an aqueous medium and their effect on the formation of the secondary structures of polypeptide chains].

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

2. Effect of the Reaction Field on Molecular Forces and Torques Revealed by an Image-Charge Solvation Model.

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

4. Image Charge Methods for a Three-Dielectric-Layer Hybrid Solvation Model of Biomolecules.

5. Image Charge Method for Reaction Fields in a Hybrid Ion-Channel Model.