Basis set approach to solution of poisson equation for small molecules immersed in solvent
✍ Scribed by David, Laurent; Field, Martin J.
- Publisher
- John Wiley and Sons
- Year
- 1997
- Tongue
- English
- Weight
- 170 KB
- Volume
- 18
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
The problem of how to calculate the electrostatic interactions between molecules and a solvent is a very important one in theoretical chemistry and biophysics. One of the more commonly used methods has been to represent the solvent by Ž . a dielectric continuum and then to solve the Poisson or the Poisson᎐Boltzmann equation for the potential due to the charge distribution of the solute. The solution of the equation has, up to now, been largely carried out using finitedifference grid-based methods. In this article, we investigate the use of an alternative method, based on a basis set expansion of the potential. The choice of basis functions, the representation of the dielectric function and the accuracy that can be obtained are discussed and illustrated by example calculations on small molecules.