An algebraic spline model of molecular surfaces

In this paper, we describe a new method to generate a smooth algebraic spline (AS) model approximation of the molecular surface (MS), based on an initial coarse triangulation derived from the atomic coordinate information of the biomolecule, resident in the PDB (Protein data bank). Our method first constructs a triangular prism scaffold Ps covering the PDB structure, and then generates piecewise polynomial Bernstein-Bezier (BB) spline function approximation F within Ps, which are nearly C1 everywhere. Approximation error and point sampling convergence bounds are also computed. An implicit AS model of the MS which is free of singularity, is extracted as the zero contours of F. Furthermore, we generate a polynomial parametrization of the implicit MS, which allows for an efficient point sampling on the MS, and thereby simplifies the accurate estimation of integrals needed for electrostatic solvation energy calculations.

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