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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 | |
发表期刊 | INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES |
2018-05-01 | |
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 |
DOI | 10.3390/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 | 多模态人工智能系统全国重点实验室_多媒体计算 |
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 |
第一作者单位 | 模式识别国家重点实验室 |
推荐引用方式 GB/T 7714 | 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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