Molecular Surface Remeshing with Local Region Refinement

doi:10.3390/ijms19051383

	Molecular Surface Remeshing with Local Region Refinement
	Khan, Dawar1,2 ; Yan, Dong-Ming1,2 ; Gui, Sheng 2,3; Lu, Benzhuo 2,3; 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	被引频次：6[WOS] [WOS记录] [WOS相关记录]
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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