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Article Dans Une Revue Journal of Molecular Graphics and Modelling Année : 2017

Meshing molecular surfaces based on analytical implicit representation

Chaoyu Quan

Résumé

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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Dates et versions

hal-01248532 , version 1 (27-12-2015)
hal-01248532 , version 2 (14-03-2017)

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Chaoyu Quan, Benjamin Stamm. Meshing molecular surfaces based on analytical implicit representation. Journal of Molecular Graphics and Modelling, 2017, 71, pp.200-210. ⟨10.1016/j.jmgm.2016.11.008⟩. ⟨hal-01248532v2⟩
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