Using fractal to solve the multiple minima problem in molecular mechanics calculation

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	Using fractal to solve the multiple minima problem in molecular mechanics calculation
	Xu, YZ ; Ouyang, Q ; Wu, JG ; Yorke, JA ; Xu, GX ; Xu, DF ; Soloway, RD ; Ren, JQ
刊名	JOURNAL OF COMPUTATIONAL CHEMISTRY
	2000-09-01
卷号	21 期号:12 页码:1101-1108
关键词	Mm3 Molecular Mechanics Pentential Surface Conformer Fractal Basin Boundaries
ISSN号	0192-8651
英文摘要	This article presents an approach using fractal to solve the multiple minima problem. We use the Newton-Raphson method of the MM3 molecular mechanics program to scan the conformational spaces of a model molecule and a real molecule. The results show each energy minimum, maximum point, and saddle point has a basin of initial points converging to it in conformational spaces. Points converging to different extrema are mixed, and form fractal structures around basin boundaries. Singular points seem to involve in the formation of fractal. When searching within a small region of fractal basin boundaries, the self-similarity of fractal makes it possible to find all energy minima, maxima, and saddle points from which global minimum may be extracted. Compared with other methods, this approach is efficient, accurate, conceptually simple, and easy to implement. (C) 2000 John Wiley & Sons, Inc.
语种	英语
出版者	JOHN WILEY & SONS INC
WOS记录号	WOS:000088366200006
内容类型	期刊论文
源URL	[http://ir.iccas.ac.cn/handle/121111/76275]
专题	中国科学院化学研究所
通讯作者	Wu, JG
作者单位	1.Peking Univ, Dept Chem, Beijing 100871, Peoples R China 2.Peking Univ, Dept Phys, Beijing 100871, Peoples R China 3.Univ Maryland, Inst Phys Sci & Technol, College Pk, MD 20742 USA 4.Chinese Acad Sci, Inst Chem, Beijing 100080, Peoples R China 5.Univ Texas, Med Branch, Galveston, TX 77550 USA 6.Univ N Carolina, Dept Chem, Chapel Hill, NC 27515 USA
推荐引用方式 GB/T 7714	Xu, YZ,Ouyang, Q,Wu, JG,et al. Using fractal to solve the multiple minima problem in molecular mechanics calculation[J]. JOURNAL OF COMPUTATIONAL CHEMISTRY,2000,21(12):1101-1108.
APA	Xu, YZ.,Ouyang, Q.,Wu, JG.,Yorke, JA.,Xu, GX.,...&Ren, JQ.(2000).Using fractal to solve the multiple minima problem in molecular mechanics calculation.JOURNAL OF COMPUTATIONAL CHEMISTRY,21(12),1101-1108.
MLA	Xu, YZ,et al."Using fractal to solve the multiple minima problem in molecular mechanics calculation".JOURNAL OF COMPUTATIONAL CHEMISTRY 21.12(2000):1101-1108.