A rapid boundary integral equation technique for protein electrostatics

摘要: A new boundary integral formulation is proposed for the solution of electrostatic field problems involving piecewise uniform dielectric continua. Direct Coulomb contributions to total potential are treated exactly and Green's theorem applied only residual reaction generated by surface polarisation charge induced at boundaries. The implementation shows significantly improved numerical stability over alternative schemes or its normal derivatives. Although strictly respecting conditions, partitioned scheme does introduce a jump artefact interface. Comparison against analytic results in canonical geometries, however, demonstrates that simple interpolation near cheap effective way circumvent this characteristic typical applications. tested naive model successfully predict ground state orientation biomolecular aggregates comprising soybean storage protein, glycinin.