Fractal phenomena in molecular mechanics calculation

Yizhuang Xu; Zhida Chen; Jinguang Wu; Xiuzhen Wang; R. D. Soloway; Jingqing Ren; Datao Xie; Lemin Li; Guangxian Xu

doi:10.1007/BF02877759

Fractal phenomena in molecular mechanics calculation

Yizhuang Xu, Zhida Chen, Jinguang Wu, Xiuzhen Wang, R. D. Soloway, Jingqing Ren, Datao Xie, Lemin Li, Guangxian Xu

Internal Medicine

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1 Scopus citations

Abstract

It is proposed that in molecular mechanics calculation points belonging to various stable or meta-stable conformers 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 of each attractor, 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.

Original language	English (US)
Pages (from-to)	419-427
Number of pages	9
Journal	Science in China, Series B: Chemistry
Volume	40
Issue number	4
DOIs	https://doi.org/10.1007/BF02877759
State	Published - Aug 1997

Keywords

Attractor
Fractal
Molecular mechanics calculation

ASJC Scopus subject areas

General Chemistry

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10.1007/BF02877759

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title = "Fractal phenomena in molecular mechanics calculation",

abstract = "It is proposed that in molecular mechanics calculation points belonging to various stable or meta-stable conformers 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 of each attractor, 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.",

keywords = "Attractor, Fractal, Molecular mechanics calculation",

author = "Yizhuang Xu and Zhida Chen and Jinguang Wu and Xiuzhen Wang and Soloway, {R. D.} and Jingqing Ren and Datao Xie and Lemin Li and Guangxian Xu",

note = "Funding Information: * Project supported by the National Climbing Project and the Fund of the State Key Laboratory of Rare Earth Materials Chemistry and Application. * * To whom correspondence should be addressed. * * * University of Texas, Medical Branch, Galveston, TX (77550). USA. * * * * Department of Chemistry, University of North Carolina, North Carolina, USA.",

year = "1997",

month = aug,

doi = "10.1007/BF02877759",

language = "English (US)",

volume = "40",

pages = "419--427",

journal = "Science in China, Series B: Chemistry",

issn = "1006-9291",

publisher = "Gordon and Breach Science Publishers",

number = "4",

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TY - JOUR

T1 - Fractal phenomena in molecular mechanics calculation

AU - Xu, Yizhuang

AU - Chen, Zhida

AU - Wu, Jinguang

AU - Wang, Xiuzhen

AU - Soloway, R. D.

AU - Ren, Jingqing

AU - Xie, Datao

AU - Li, Lemin

AU - Xu, Guangxian

N1 - Funding Information: * Project supported by the National Climbing Project and the Fund of the State Key Laboratory of Rare Earth Materials Chemistry and Application. * * To whom correspondence should be addressed. * * * University of Texas, Medical Branch, Galveston, TX (77550). USA. * * * * Department of Chemistry, University of North Carolina, North Carolina, USA.

PY - 1997/8

Y1 - 1997/8

N2 - It is proposed that in molecular mechanics calculation points belonging to various stable or meta-stable conformers 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 of each attractor, 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.

AB - It is proposed that in molecular mechanics calculation points belonging to various stable or meta-stable conformers 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 of each attractor, 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.

KW - Attractor

KW - Fractal

KW - Molecular mechanics calculation

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DO - 10.1007/BF02877759

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SN - 1006-9291

VL - 40

SP - 419

EP - 427

JO - Science in China, Series B: Chemistry

JF - Science in China, Series B: Chemistry

IS - 4

ER -

Fractal phenomena in molecular mechanics calculation

Abstract

Keywords

ASJC Scopus subject areas

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