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Molecular Surface Remeshing with Local Region Refinement
Dawar Khan; Dong-Ming Yan; Sheng Gui; Benzhuo Lu; Xiaopeng Zhang
Source PublicationInternational Journal of Molecular Sciences
2018-05-06
Volume19Issue:5Pages:1383
Abstract
Molecular surface mesh generation is a prerequisite for using the boundary element method
(BEM) and finite element method (FEM) in implicit-solvent modeling. Molecular surface meshes
typically have small angles, redundant vertices, and low-quality elements. In the implicit-solvent
modeling of biomolecular systems it is usually required to improve the mesh quality and eliminate
low-quality elements. Existing methods often fail to efficiently remove low-quality elements,
especially in complex molecular meshes. In this paper, we propose a mesh refinement method
that smooths the meshes, eliminates invalid regions in a cut-and-fill strategy, and improves the
minimal angle. We compared our method with four different state-of-the-art methods and found
that our method showed a significant improvement over state-of-the-art methods in minimal angle,
aspect ratio, and other meshing quality measurements. In addition, our method showed satisfactory
results in terms of the ratio of regular vertices and the preservation of area and volume.
KeywordMolecular Surface Mesh Molecular Simulation Meshing Quality Finite Element Method
DOI10.3390/ijms19051383
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Document Type期刊论文
Identifierhttp://ir.ia.ac.cn/handle/173211/21691
Collection模式识别国家重点实验室_多媒体计算与图形学
Corresponding AuthorDong-Ming Yan
Recommended Citation
GB/T 7714
Dawar Khan,Dong-Ming Yan,Sheng Gui,et al. Molecular Surface Remeshing with Local Region Refinement[J]. International Journal of Molecular Sciences,2018,19(5):1383.
APA Dawar Khan,Dong-Ming Yan,Sheng Gui,Benzhuo Lu,&Xiaopeng Zhang.(2018).Molecular Surface Remeshing with Local Region Refinement.International Journal of Molecular Sciences,19(5),1383.
MLA Dawar Khan,et al."Molecular Surface Remeshing with Local Region Refinement".International Journal of Molecular Sciences 19.5(2018):1383.
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