Electrostatic energy calculations by a Finite-difference method: Rapid calculation of charge–solvent interaction energies
✍ Scribed by Brock A. Luty; Malcolm E. Davis; J. Andrew McCammon
- Publisher
- John Wiley and Sons
- Year
- 1992
- Tongue
- English
- Weight
- 356 KB
- Volume
- 13
- Category
- Article
- ISSN
- 0192-8651
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✦ Synopsis
Finite-difference Poisson-Boltzmann (FDPB) methods allow a fast and accurate calculations of the reaction field (charge-solvent) energies for molecular systems. Unfortunately, the energy in the FDPB calculations includes the self-energies and the finite-difference approximation to the Coulombic energies as well as the reaction field energy. A second finite-difference calculation, in a uniform dielectric, is therefore necessary to eliminate these contributions. In this article we describe a rapid and accurate method to calculate the self energy and finite-difference Coulombic energies in a uniform dielectric thus eliminating the need for a second finite-difference calculation. The computational savings for this method range from a factor of 4 for a typical protein to a factor of lo3 for small molecules.