THE MOLECULAR MODELING OF BENZO(C)PHENANTHRENE

许多环境因素有助于癌症的持续增长 每年 一组化合物已被证明可以诱导 致癌物质是多环芳烃。 为了阐明 关于这些化合物的作用方式，已经提出了许多理论 将多环芳烃结构与其 活动 计算机建模已被广泛用于研究 多环芳烃，并导致更好地了解 所需的基本分子特征和构象结构， 反应和相互作用，必要的形成加合物， 随后的致癌行为。 这项工作将扩大到包括其他 多环芳烃，特别是苯并[c]菲， 二醇环氧化物与DNA的相互作用。 这将是完成 使用运行程序AGNAS（算法以 生成核酸结构）， 特别是这种分析。 学生将被引入到 使用计算机进行这些类型的分析，并将成为 对整个研究的贡献。 与此同时， 熟悉当前正在发展的技术 在研究和医学中利用计算机成像和发现。

Many environmental factors contribute to the continued growth of cancer every year. One group of compounds which have been shown to induce cancer are the polycyclic aromatic hydrocarbons. In order to elucidate the mode of action of these compounds many theories have been developed to relate the polycyclic aromatic hydrocarbons structures to their activity. Computer Modeling has been used extensively to study the polyaromatic hydrocarbons and has lead to a better understanding of the essential molecular features and conformational structures required for the reaction and interaction, necessary in the formation of adducts and subsequent carcinogenic behavior. This work will extend to include other polycyclic aromatic hydrocarbons especially the benzo[c]phenanthrenes- diol epoxides in their interactions with DNA. This will be accomplished using a computer workstation running the programs AGNAS (Algorithm to Generate Nucleic Acid Structures) which was written and designed specifically for this type of analysis. Students will be introduced to the use of the computer for these types of analyses, and will become major contributors to the overall research. Together with this they will become intimately familiar with the current developing technology utilizing computer based imaging and discovery in research and medicine.