Molecular Surface Remeshing with Local Region Refinement

doi:10.3390/ijms19051383

CORC > 数学与系统科学研究院 > 中国科学院数学与系统科学研究院 > 计算数学与科学工程计算研究所

	Molecular Surface Remeshing with Local Region Refinement
	Khan, Dawar 1,2; Yan, Dong-Ming 1,2; Gui, Sheng 2,3; Lu, Benzhuo2,3 ; Zhang, Xiaopeng 1,2
刊名	INTERNATIONAL JOURNAL OF MOLECULAR SCIENCES
	2018-05-01
卷号	19 期号:5 页码:20
关键词	molecular surface mesh molecular simulation meshing quality finite element method
ISSN号	1422-0067
DOI	10.3390/ijms19051383
英文摘要	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.
资助项目	Science Challenge Program[TZ2016003] ; National Key Research and Development Program of Ministry of Science and Technology[2016YFB0201304] ; National Natural Science Foundation of China[61772523] ; National Natural Science Foundation of China[21573274] ; National Natural Science Foundation of China[11771435] ; National Natural Science Foundation of China[61620106003] ; National Natural Science Foundation of China[61331018] ; Chinese Government Scholarship
WOS研究方向	Biochemistry & Molecular Biology ; Chemistry
语种	英语
出版者	MDPI
WOS记录号	WOS:000435297000119
内容类型	期刊论文
源URL	[http://ir.amss.ac.cn/handle/2S8OKBNM/30566]
专题	计算数学与科学工程计算研究所
通讯作者	Yan, Dong-Ming
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
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.(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.