An Algebraic Spline Model of Molecular Surfaces for Energetic Computations

  title={An Algebraic Spline Model of Molecular Surfaces for Energetic Computations},
  author={Wenqi Zhao and Guoliang Xu and Chandrajit L. Bajaj},
  journal={IEEE/ACM Transactions on Computational Biology and Bioinformatics},
In this paper, we describe a new method to generate a smooth algebraic spline (AS) approximation of the molecular surface (MS) based on an initial coarse triangulation derived from the atomic coordinate information of the biomolecule, resident in the Protein data bank (PDB). Our method first constructs a triangular prism scaffold covering the PDB structure, and then generates a piecewise polynomial F on the Bernstein-Bezier (BB) basis within the scaffold. An ASMS model of the molecular surface… CONTINUE READING


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