Using fractal to solve the multiple minima problem in molecular mechanics calculation
文献类型：期刊论文
| 作者 | Xu, YZ; Ouyang, Q; Wu, JG; Yorke, JA; Xu, GX; Xu, DF; Soloway, RD; Ren, JQ |
| 刊名 | JOURNAL OF COMPUTATIONAL CHEMISTRY
 |
| 出版日期 | 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 |
| WOS记录号 | WOS:000088366200006 |
| 出版者 | JOHN WILEY & SONS INC |
| 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. |
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来源：化学研究所
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