| Fractal phenomena in molecular mechanics calculation |
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| 引用本文： | 徐怡庄,陈志达,吴瑾光,王秀珍,R.D.Soloway,任镜清,谢大韬,黎乐民,徐光宪. Fractal phenomena in molecular mechanics calculation[J]. 中国科学B辑(英文版), 1997, 40(4): 419-427. DOI: 10.1007/BF02877759 |
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| 作者姓名： | 徐怡庄 陈志达 吴瑾光 王秀珍 R.D.Soloway 任镜清 谢大韬 黎乐民 徐光宪 |
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| 作者单位： | State Key Laboratory of Rare Earth Materials Chemistry and Application，Department of Chemistry，Peking University，Beijing 100871，China，State Key Laboratory of Rare Earth Materials Chemistry and Application，Department of Chemistry，Peking University，Beijing 100871，China，State Key Laboratory of Rare Earth Materials Chemistry and Application，Department of Chemistry，Peking University，Beijing 100871，China，State Key Laboratory of Rare Earth Materials Chemistry and Application，Department of Chemistry，Peking University，Beijing 100871，China，State Key Laboratory of Rare Earth Materials Chemistry and Application，Department of Chemistry，Peking University，Beijing 100871，China，Department of Chemistry，University of North Carolina，North Caroliva，USA，State Key Laboratory of Rare Earth Materials Chemistry and Application，Department of Chemistry，Peking University，Beijing 100871，China，State Key Laboratory of Rare Earth Materials Chemistry and Application，Department of Chemistry，Peking University，Beijing 100871，China，State Key Laboratory of Rare Earth Materials Chemistry and Application，Department of Chemistry，Peking University，Beijing 100871，China |
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| 基金项目： | Project supported by the National Climbing Project，the Fund of the State Key Laboratory of Rare Earth Materials Chemistry，Application |
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| 摘 要： | It is proposed that in molecular mechanics calculation points belonging to various stable or meta-sta-ble conformtrs are mixed up and form fractal structures in conformation space.The calculation results show the following two phenomena:(i)Two levels of structure with fractal feature were observed.Around the conformer without mirror symmetry points belonging to the conformer and its enantiomer are mixed up and form the first level of fractal structure; on the boundary of the attractive basin o{ each atlractor,points belonging to different attractors form the second level of fractal structure.(ii) The variation of molecular mechanics parameters will influence the structure and area of each attractive basin significantly The above phenomena may become the basis of a new method for solving the troublesome multi-minimum-point problem in molecular mechanics calculation.
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| 收稿时间： | 1997-01-08 |
Fractal phenomena in molecular mechanics calculation |
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| Yizhuang Xu,Zhida Chen,Jinguang Wu,Xiuzhen Wang,R. D. Soloway,Jingqing Ren,Datao Xie,Lemin Li,Guangxian Xu. Fractal phenomena in molecular mechanics calculation[J]. Science in China(Chemistry), 1997, 40(4): 419-427. DOI: 10.1007/BF02877759 |
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| Authors: | Yizhuang Xu Zhida Chen Jinguang Wu Xiuzhen Wang R. D. Soloway Jingqing Ren Datao Xie Lemin Li Guangxian Xu |
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| Affiliation: | (1) State Key Laboratory of Rare Earth Materials Chemistry and Application, Department of Chemistry, Peking University, 100871 Beijing, China;(2) University of Texas, Medical Branch, 77550 Galveston, TX, USA;(3) Department of Chemistry, University of North Carolina, North Carolina, USA |
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| Abstract: | It is proposed that in molecular mechanics calculation points belonging to various stable or meta-sta-ble conformtrs are mixed up and form fractal structures in conformation space.The calculation results show the following two phenomena:(i)Two levels of structure with fractal feature were observed.Around the conformer without mirror symmetry points belonging to the conformer and its enantiomer are mixed up and form the first level of fractal structure; on the boundary of the attractive basin o{ each atlractor,points belonging to different attractors form the second level of fractal structure.(ii) The variation of molecular mechanics parameters will influence the structure and area of each attractive basin significantly The above phenomena may become the basis of a new method for solving the troublesome multi-minimum-point problem in molecular mechanics calculation. |
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| Keywords: | molecular mechanics calculation fractal attractor |
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