分子電子結(jié)構(gòu)的造型系統(tǒng)
A MODELLING SYSTEM FOR ELECTRONIC STRUCTURES OF MOLECULES
-
摘要: 本文敘述了一個實用的分子電子結(jié)構(gòu)的造型系統(tǒng),用來輔助研究分子內(nèi)部的微觀狀態(tài)(如電子波函數(shù)、電荷密度、靜電勢和空間的分布等)。該造型系統(tǒng)將在VAX-11/780上得到的分子軌道計算結(jié)果在微機仿真圖形工作站用三維網(wǎng)格圖和云霧狀點圖表示出來。它為研究分子內(nèi)部電子結(jié)構(gòu)以及新材料的設(shè)計提供了有效的輔助工具。本文以抗腫瘤藥物分子為研究對象,取得了初步結(jié)果。
-
關(guān)鍵詞:
- 計算機應(yīng)用; 三維立體造型; 分子圖形; 藥物設(shè)計
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. -
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,物理化學(xué)學(xué)報,5(1989)4,392-394.[8]M. B. Hall, R. F. Fenske, lnorg. Chem，11(1972), 768-775. -
計量
- 文章訪問數(shù): 1997
- HTML全文瀏覽量: 136
- PDF下載量: 461
- 被引次數(shù): 0
下載:
