Bio-molecule Surfaces Construction via a Higher-Order Level-Set Method.

We present a general framework for a higher-order spline level-set (HLS) method and apply this to bio-molecule surfaces construction. Starting from a first order energy functional, we obtain a general level set formulation of geometric partial differential equation, and provide an efficient approach to solve this partial differential equation using a C(2) spline basis. We also present a fast cubic spline interpolation algorithm based on convolution and the Z-transform, which exploits the local relationship of interpolatory cubic spline coefficients with respect to given function data values. One example of our HLS method is demonstrated, which is the construction of bio-molecule surfaces (an implicit solvation interface) with their individual atomic coordinates and solvated radii as prerequisite.