### Abstract

We evaluate two different ways of calculating the contribution of the electrostatic stress to the free energy integral based on Sharp and Hönig's method within the finite difference nonlinear Poisson-Boltzmann equation method with the University of Houston Brownian Dynamics program. We show that only one of these approaches gives consistent results in the limit of zero ionic concentration for interactions of the order of magnitude of the hydrogen bond. The results are compared with results from both the linear Poisson-Boltzmann equation and the Debye-Hückel theory, for ion concentrations within the limits of validity of these approximate methods. We demonstrate this by application to DNA molecules.

Original language | English (US) |
---|---|

Pages (from-to) | 263-271 |

Number of pages | 9 |

Journal | Journal of Computational Physics |

Volume | 136 |

Issue number | 2 |

DOIs | |

State | Published - Sep 15 1997 |

Externally published | Yes |

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### ASJC Scopus subject areas

- Computer Science Applications
- Physics and Astronomy(all)

### Cite this

*Journal of Computational Physics*,

*136*(2), 263-271. https://doi.org/10.1006/jcph.1997.5707

**Numerical considerations in the computation of the electrostatic free energy of interaction within the Poisson-Boltzmann theory.** / Micu, Alexandru M.; Bagheri, Babak; Ilin, Andrew V.; Scott, Ridgway L.; Pettitt, Bernard.

Research output: Contribution to journal › Article

*Journal of Computational Physics*, vol. 136, no. 2, pp. 263-271. https://doi.org/10.1006/jcph.1997.5707

}

TY - JOUR

T1 - Numerical considerations in the computation of the electrostatic free energy of interaction within the Poisson-Boltzmann theory

AU - Micu, Alexandru M.

AU - Bagheri, Babak

AU - Ilin, Andrew V.

AU - Scott, Ridgway L.

AU - Pettitt, Bernard

PY - 1997/9/15

Y1 - 1997/9/15

N2 - We evaluate two different ways of calculating the contribution of the electrostatic stress to the free energy integral based on Sharp and Hönig's method within the finite difference nonlinear Poisson-Boltzmann equation method with the University of Houston Brownian Dynamics program. We show that only one of these approaches gives consistent results in the limit of zero ionic concentration for interactions of the order of magnitude of the hydrogen bond. The results are compared with results from both the linear Poisson-Boltzmann equation and the Debye-Hückel theory, for ion concentrations within the limits of validity of these approximate methods. We demonstrate this by application to DNA molecules.

AB - We evaluate two different ways of calculating the contribution of the electrostatic stress to the free energy integral based on Sharp and Hönig's method within the finite difference nonlinear Poisson-Boltzmann equation method with the University of Houston Brownian Dynamics program. We show that only one of these approaches gives consistent results in the limit of zero ionic concentration for interactions of the order of magnitude of the hydrogen bond. The results are compared with results from both the linear Poisson-Boltzmann equation and the Debye-Hückel theory, for ion concentrations within the limits of validity of these approximate methods. We demonstrate this by application to DNA molecules.

UR - http://www.scopus.com/inward/record.url?scp=0031572118&partnerID=8YFLogxK

UR - http://www.scopus.com/inward/citedby.url?scp=0031572118&partnerID=8YFLogxK

U2 - 10.1006/jcph.1997.5707

DO - 10.1006/jcph.1997.5707

M3 - Article

VL - 136

SP - 263

EP - 271

JO - Journal of Computational Physics

JF - Journal of Computational Physics

SN - 0021-9991

IS - 2

ER -