Meshing molecular surfaces based on analytical implicit representation

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• 作者：Chaoyu Quan^a ; ^b ; Benjamin Stamm^c ; ^d ; ^{best@mathcces.rwth-aachen.de}
• 关键词：Molecular surface ; Solvent excluded surface ; Molecular visualization ; Implicit representation ; Advancing-front method ; Meshing algorithm
• 刊名：Journal of Molecular Graphics and Modelling
• 出版年：2017
• 出版时间：January 2017
• 年：2017
• 卷：71
• 期：Complete
• 页码：200-210
• 全文大小：3246 K
• 卷排序：71

文摘

All singularities on the solvent excluded surface are computed analytically. The data structures of all components of the molecular surfaces are pre-computed. The advancing-front method is used to mesh each spherical SES patch. Each vertex of the mesh lies exactly on the molecular surface. An efficient algorithm for filling molecular inner holes is proposed.