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Interactive Molecular Model Assembly with 3D Printing
Published on: August 13, 2020
Meshing molecular surfaces based on analytical implicit representation
1Sorbonne Universités, UPMC Univ Paris 06, UMR 7598, Laboratoire Jacques-Louis Lions, F-75005 Paris, France; CNRS, UMR 7598, Laboratoire Jacques-Louis Lions, F-75005 Paris, France.
Abstract:
We develop an algorithm for meshing molecular surfaces that is based on patch-wise meshing using an advancing-front method adapted to the particular case of molecular surfaces. We focus on the solvent accessible surface (SAS) and the solvent excluded surface (SES). The essential ingredient is a newly developed analysis of such surfaces in [18] that allows to describe all SES-singularities a priori and therefore a complete characterization of the SES. In addition, an algorithm for filling molecular inner holes is proposed based on the pre-computed data structures of molecular surfaces.
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