A MODELLING SYSTEM FOR ELECTRONIC STRUCTURES OF MOLECULES

Wu Jing; Zhu Minhui; Ye Xueqi

Volume 14 Issue 4

Jul. 1992

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Article Navigation > Journal of Electronics & Information Technology > 1992 > 14(4): 428-431

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Citation:

Wu Jing, Zhu Minhui, Ye Xueqi. A MODELLING SYSTEM FOR ELECTRONIC STRUCTURES OF MOLECULES[J]. Journal of Electronics & Information Technology, 1992, 14(4): 428-431.

Citation:

Wu Jing, Zhu Minhui, Ye Xueqi. A MODELLING SYSTEM FOR ELECTRONIC STRUCTURES OF MOLECULES[J]. Journal of Electronics & Information Technology, 1992, 14(4): 428-431.

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A MODELLING SYSTEM FOR ELECTRONIC STRUCTURES OF MOLECULES

Wu Jing^{①;朱敏慧},
Zhu Minhui,
Ye Xueqi

Received Date: 1991-07-08
Rev Recd Date: 1992-01-24
Publish Date: 1992-07-19

Abstract

Abstract

A practical electronic structural modelling system is presented. This system can be used to study the distribution of intermolecular microscopic properties, such as electron densities and intermolecular potentials. It includes calculation and representation of molecular properties. Display of map is represented as isometric 3D mesh surface and fuzzy cloud dot map. This system has been used to study the anti-tumor drug, and some results are obtained.

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References(1)

References

J. A. Keverling Buisman, Ed. Biological Activity and Chemical Structure, Elsevier, Amsterdam, (1977).[2]E. C. Olson, R. E. Christoffersen, Eds., Computer-Assisted Drug Design, ACS Symp. Ser., Vol. 205, American[3]Chemical Society, Washington; D. C., (1979).[4]C. Hansch, On the structure of medicinal chemistry, J. Med. Chem., 19(1976)1, 1-15.[5]E. J. Ariens, Ed., Drug Design, Academic Press, New York, (1980).[6]Y. C. Martin, J. Med. Chem.,24(1981), 229-241.[7]范小玲,朱敏慧,傅亨,物理化学学报,5(1989)4,392-394.[8]M. B. Hall, R. F. Fenske, lnorg. Chem，11(1972), 768-775.

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