Fractal phenomena in molecular mechanics calculation

• Published in: Science China. Chemistry Vol. 40; no. 4; pp. 419 - 427
• Main Author: 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
• Format: Journal Article
• Language: English
• Published: Heidelberg Springer Nature B.V 01.08.1997
• Subjects: attractor; calculation; Enantiomers; fractal; Fractals; Mathematical analysis; mechanics; Mechanics (physics); molecular; Molecular structure
• ISSN: 1674-7291; 1006-9291; 1869-1870; 1862-2771
• DOI: 10.1007/BF02877759

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.