Molecular Surface Remeshing with Local Region Refinement
Khan, Dawar1,2; Yan, Dong-Ming1,2; Gui, Sheng2,3; Lu, Benzhuo2,3; Zhang, Xiaopeng1,2; Dong-Ming Yan
2018-05-01
发表期刊INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
卷号19期号:5页码:20
文章类型Article
摘要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.
关键词Molecular Surface Mesh Molecular Simulation Meshing Quality Finite Element Method
WOS标题词Science & Technology ; Life Sciences & Biomedicine ; Physical Sciences
DOI10.3390/ijms19051383
关键词[WOS]MESH GENERATION ; EFFICIENT ; ELECTROSTATICS ; SOLVER
收录类别SCI
语种英语
项目资助者Science Challenge Program(TZ2016003) ; National Key Research and Development Program of Ministry of Science and Technology(2016YFB0201304) ; National Natural Science Foundation of China(61772523 ; Chinese Government Scholarship ; 21573274 ; 11771435 ; 61620106003 ; 61331018)
WOS研究方向Biochemistry & Molecular Biology ; Chemistry
WOS类目Biochemistry & Molecular Biology ; Chemistry, Multidisciplinary
WOS记录号WOS:000435297000119
引用统计
文献类型期刊论文
条目标识符http://ir.ia.ac.cn/handle/173211/21478
专题模式识别国家重点实验室_多媒体计算与图形学
通讯作者Dong-Ming Yan
作者单位1.Chinese Acad Sci, Inst Automat, Natl Lab Pattern Recognit, Beijing 100190, Peoples R China
2.Univ Chinese Acad Sci, Beijing 100049, Peoples R China
3.Chinese Acad Sci, Natl Ctr Math & Interdisciplinary Sci, State Key Lab Sci & Engn Comp, Acad Math & Syst Sci, Beijing 100190, Peoples R China
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Khan, Dawar,Yan, Dong-Ming,Gui, Sheng,et al. Molecular Surface Remeshing with Local Region Refinement[J]. INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,2018,19(5):20.
APA Khan, Dawar,Yan, Dong-Ming,Gui, Sheng,Lu, Benzhuo,Zhang, Xiaopeng,&Dong-Ming Yan.(2018).Molecular Surface Remeshing with Local Region Refinement.INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES,19(5),20.
MLA Khan, Dawar,et al."Molecular Surface Remeshing with Local Region Refinement".INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES 19.5(2018):20.
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