| 分子局部图形绘制及电势分析软件设计与实现 |
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| 引用本文： | 张曦,刘忠信,陈增强.分子局部图形绘制及电势分析软件设计与实现[J].计算机与应用化学,2009,26(6). |
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| 作者姓名： | 张曦 刘忠信 陈增强 |
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| 作者单位： | 南开大学信息技术科学学院自动化系,天津,300071 |
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| 基金项目： | 国家自然科学基金，新世纪人才基金 |
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| 摘 要： | 随着计算机技术的迅速发展,分子图形学在研究分子结构、计算机辅助分子设计中发挥着日益显著的作用.本文作者利用Visual C#呈序设计语言,结合已有的Raswin和WaferPainter两个开源软件,通过对.PDB(蛋白质数据库)文件、原子电量数据文件的读取、分析和计算,改进了原有软件仅限于观看分子的整体结构、绘制整体三维静电势、无法根据用户需要显示局部细节及二维静电势图的缺陷,实现了在用户定制的坐标范围内完成局部分子图、分子的平面静电势图的绘制等功能,这在蛋白质分子结构研究、分析原子间的作用力以及辅助分子设计方面有着重要意义.
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| 关 键 词： | 分子图形学 计算机应用 静电势图 |
Design of software to view partial molecule structure and analyze the electrostatic potential on a plane surface |
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| Zhang Xi,Liu Zhongxin,Chen Zengqiang.Design of software to view partial molecule structure and analyze the electrostatic potential on a plane surface[J].Computers and Applied Chemistry,2009,26(6). |
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| Authors: | Zhang Xi Liu Zhongxin Chen Zengqiang |
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| Affiliation: | College of Information Technical Science;NanKai University;Tianjin;300071;China |
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| Abstract: | Along with the rapid development of computer science,Molecule Graphics begins to play an important role in the research of molecular structure and the computer aided molecular design.With the combination of two free software,RasWin and WaferPainter, the authors develop a kind of painting software named E&S Painter using Visual C#.By extracting the data of molecular structure and atomic charge from.PDB(Protein Data Bank) and atomic charge files and a series of data processing,E&S Painter successes in drawing... |
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| Keywords: | molecule graphics computer application electrostatic potential diagram |
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