Accurate, Robust, and Reliable Calculations of Poisson-Boltzmann Binding Energies

作者：Nguyen Duc D; Wang Bao; Wei Guo Wei^*

来源：Journal of Computational Chemistry, 2017, 38(13): 941-948.

DOI：10.1002/jcc.24757

• accurate coarse grid Poisson-Boltzmann solver
• reaction field energy
• electrostatic binding free energy

Poisson-Boltzmann (PB) model is one of the most popular implicit solvent models in biophysical modeling and computation. The ability of providing accurate and reliable PB estimation of electrostatic solvation free energy, Delta G(el), and binding free energy, Delta Delta DG(el), is important to computational biophysics and biochemistry. In this work, we investigate the grid dependence of our PB solver (MIBPB) with solvent excluded surfaces for estimating both electrostatic solvation free energies and electrostatic binding free energies. It is found that the relative absolute error of Delta G(el) obtained at the grid spacing of 1.0 angstrom compared to Delta G(el) at 0.2 angstrom averaged over 153 molecules is less than 0.2%. Our results indicate that the use of grid spacing 0.6 angstrom ensures accuracy and reliability in Delta Delta G(el) calculation. In fact, the grid spacing of 1.1 A appears to deliver adequate accuracy for high throughput screening.

• 出版日期2017-5-15