کد مقاله کد نشریه سال انتشار مقاله انگلیسی نسخه تمام متن
522538 867834 2007 18 صفحه PDF دانلود رایگان
عنوان انگلیسی مقاله ISI
A rapid boundary integral equation technique for protein electrostatics
موضوعات مرتبط
مهندسی و علوم پایه مهندسی کامپیوتر نرم افزارهای علوم کامپیوتر
پیش نمایش صفحه اول مقاله
A rapid boundary integral equation technique for protein electrostatics
چکیده انگلیسی

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

ناشر
Database: Elsevier - ScienceDirect (ساینس دایرکت)
Journal: Journal of Computational Physics - Volume 224, Issue 2, 10 June 2007, Pages 663–680
نویسندگان
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