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JCC
2008

Highly accurate biomolecular electrostatics in continuum dielectric environments

13 years 12 months ago
Highly accurate biomolecular electrostatics in continuum dielectric environments
: Implicit solvent models based on the Poisson-Boltzmann (PB) equation are frequently used to describe the interactions of a biomolecule with its dielectric continuum environment. A novel, highly accurate Poisson-Boltzmann solver is developed based on the matched interface and boundary (MIB) method, which rigorously enforces the continuity conditions of both the electrostatic potential and its flux at the molecular surface. The MIB based PB solver attains much better convergence rates as a function of mesh size compared to conventional finite difference and finite element based PB solvers. Consequently, highly accurate electrostatic potentials and solvation energies are obtained at coarse mesh sizes. In the context of biomolecular electrostatic calculations it is demonstrated that the MIB method generates substantially more accurate solutions of the PB equation than other established methods, thus providing a new level of reference values for such models. Initial results also indicate ...
Y. C. Zhou, Michael Feig, G. W. Wei
Added 13 Dec 2010
Updated 13 Dec 2010
Type Journal
Year 2008
Where JCC
Authors Y. C. Zhou, Michael Feig, G. W. Wei
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