论文标题
在线互动拟合和模拟蛋白质圆形二色性光谱用于教育和初步光谱分析
Online interactive fitting and simulation of protein circular dichroism spectra for use in education and for preliminary spectral analysis
论文作者
论文摘要
Far-UV圆形二色性（CD）光谱法提供了一种快速，敏感，无损的工具，可以通过监测二级结构组成来分析蛋白质构象。最初是为了教育目的而设计的，这是一种基于电子表格的程序，它在研究论文中也实现了拟合和模拟Far-UV蛋白CD光谱的基本常规，因为它允许将频谱快速地将光谱切换到二级结构组成中，并易于模拟定义二级结构内容的光谱。为了使此类软件更容易获得，我在此提出了一个在线版本，该版本直接在Web浏览器上运行，允许在任何现代设备上进行更快的分析，而无需任何电子表格或第三个程序。新版本进一步扩展了原始功能，以拟合和模拟Alpha，beta和随机线圈内容，包括beta转弯；它允许快速选择用于拟合的有效光谱窗口，并可以互动探索二级结构组成对所得光谱的变化的影响。 Web应用程序允许在生物物理学课程中实现无处不在的实现，例如，在学生智能手机上，在研究环境中进行了无缝的，无缝的快速测试，然后再转向更高级的分析程序（这里也提出了一些建议）。网络应用程序无需注册即可在http://lucianoabriata.altervista.org/jsinscience/cd/cd/cd/cd3.html上免费获得。
Far-UV circular dichroism (CD) spectroscopy provides a rapid, sensitive, nondestructive tool to analyze protein conformation by monitoring secondary structure composition. Originally intended for educational purposes, a spreadsheet-based program that implements a rudimentary routine for fitting and simulating far-UV protein CD spectra became quite used in research papers too, as it allowed very quick deconvolution of spectra into secondary structure compositions and easy simulation of spectra expected for defined secondary structure contents. To make such software more readily available, I present here an online version that runs directly on web browsers allowing even faster analyses on any modern device and without the need of any spreadsheet or third programs. The new version further extends the original capabilities to fit and simulate alpha, beta and random coil contents now including also beta turns; it allows to quickly select the effective spectral window used for fitting and enables interactive exploration of the effects of changes in secondary structure composition on the resulting spectra. The web app allows ubiquitous implementation in biophysics courses for example right on student smartphones, and seamless, rapid tests in research settings before moving to more advanced analysis programs (a few proposed here too). The web app is freely available without registration at http://lucianoabriata.altervista.org/jsinscience/cd/cd3.html
