THE MOLECULAR MODELING OF BENZO(C)PHENANTHRENE

许多环境因素导致癌症的持续生长。 每年都有。一组已被证明能诱导 癌症是多环芳香族碳氢化合物。为了澄清 关于这些化合物的作用方式，已经发展了许多理论。 将多环芳烃的结构与它们的 活动。计算机建模已被广泛应用于研究 并使人们更好地理解了多环芳烃 必需的分子特征和构象结构 加合物形成加合物时所必需的反应和相互作用 随后的致癌行为。这项工作将扩展到包括其他 多环芳烃，特别是苯并[c]菲- 二醇环氧化物与DNA的相互作用。这将会实现的 使用运行程序AGNAS(算法到 生成核酸结构)，这是编写和设计的 特别适用于这种类型的分析。学生们将被介绍给 使用计算机进行这些类型的分析，并将成为 总体研究的主要贡献者。再加上这一点，他们将 对当前正在开发的技术有深入的了解 在研究和医学中利用基于计算机的成像和发现。

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.