In this thesis, we develop methods for efficient simulation of biomolecular electrostatics based on Poisson-Boltzmann equation. Current techniques using finite-difference solution of differential formulation have many drawbacks. We present an integral formulation that resolves these difficulties and enables an efficient implementation using a recently developed fast solver. The new approach can solve practical engineering problems with good accuracy, but only with an aid of a high quality mesh generator, and sometimes require a large number of panels to discretize a surface. To this end, a novel approach to discretize singular integral equations is proposed. Unlike the traditional boundary element method using panel discretization, the new method is meshless and capable of achieving spectral convergence: numerical errors decrease exponentially fast with increasing size of basis set. We will describe a number of techniques in our approach, including the use of global, high order basis, quadrature-based panel integration, and innovative surface representation. The biomolecular problem is particularly suited for this method because molecular surfaces are typically smooth and can be represented globally using spherical harmonics.
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