Moderated PEF from Transitioning between the Micro and Macroscopic Usage of Coulomb’s Law

• 作者: Eve G. Zoebisch
• 来源期刊: 计算化学(英文)
• 学科: 医学
• 关键词: DIELECTRIC ELECTROSTATIC Coulomb’s LAW Molecular Modeling Force Field
• 年，卷（期）: 2015,（1）
• 页码范围: 8-17
• 页数: 10页
• 分类号: R73

摘要

The dielectric constant in Coulomb’s Law, D, can quantify an empirical reduction of force. It can also quantify a reduction of electrostatic field as seen in classical electrostatic theory where the induced charge layer is assumed to be infinitely thin. The two approaches exemplify two traditions that have been used in parallel for decades. They produce Potential Energy Functions (PEFs) that differ by a factor of the permittivity, εr. The classical electrostatic theory result can be incorporated into force field models with an effective dielectric function, Deff, which spans the induced charge layer and accommodates both traditions. The Deff function increases the magnitude of local terms as compared with cumulative long distance terms. It is shown that the Deff function reduces distance dependence of the radial PEF within the induced charge layer and improves computational stability for some systems including substrate in dilute salt solution. End use applications include pharmaceutical development (e.g. protein calculations with docking), materials development, solvation energy calculations and QM/MM calculations.