title: Meshing molecular surfaces based on analytical implicit representation.
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.
authors.affiliation: Sorbonne 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.
authors.forename: Chaoyu
authors.initials: C
authors.lastname: Quan
authors.affiliation: Mathematics division, Center for Computational Engineering Science, RWTH Aachen University, Aachen, Germany; Computational Biomedicine, Institute for Advanced Simulation IAS-5 and Institute of Neuroscience and Medicine INM-9, Forschungszentrum Jülich, Germany. Electronic address: best@mathcces.rwth-aachen.de.
authors.forename: Benjamin
authors.initials: B
authors.lastname: Stamm
mesh_terms: D000465:Algorithms; D003198:Computer Simulation; D008956:Models, Chemical; D012997:Solvents / Q000737:chemistry*; D013499:Surface Properties
chemical_list: D012997:Solvents
keywords: Advancing-front method; Implicit representation; Meshing algorithm; Molecular surface; Molecular visualization; Solvent excluded surface