SEDPHAT--a platform for global ITC analysis and global multi-method analysis of molecular interactions.
SEDPHAT--a platform for global ITC analysis and global multi-method analysis of molecular interactions.
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DOI：
10.1016/j.ymeth.2014.11.012
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发表时间：
2015-04
期刊：
影响因子：
4.8
通讯作者：
Schuck, Peter
中科院分区：
文献类型：
--
作者：
Zhao, Huaying;Piszczek, Grzegorz;Schuck, Peter
关键词：
等温滴定量热法实验与全局分析结合时可以提供有关分子相互作用的更详细的信息。例如，全局分析可以提高结合亲和力和焓以及可能的连接参数的精度，甚至对于简单的双分子相互作用也是如此，并极大地促进具有竞争或协同作用的多位点和多组分系统的研究。全局分析的先决条件是脱离传统的绑定模型，包括描述非物理的、非整数的站点数量的“n”值。相反，可以引入浓度校正因子来解释浓度测定中的误差或材料非活性部分的存在。 SEDPHAT 是一个计算机程序，它嵌入了这些想法，并提供了一个图形用户界面，用于生物物理实验的无缝组合，以便使用大量不同的结合模型进行全局建模。它提供了严格确定参数误差、相关性的统计工具，以及全球 ITC (gITC) 和全球多方法分析 (GMMA) 的高级统计功能。 SEDPHAT 还将充分利用通过无偏积分软件 NITPIC 确定的各个滴定数据点的误差线。本通讯回顾了 ITC 全球分析的原则和策略及其在 SEDPHAT 中对 GMMA 的扩展。我们还将引入一种新的图形工具，通过调查浓度空间并生成模拟数据集来帮助实验设计，随后可以对其信息内容进行统计检查。此过程可以取代“c”值作为实验设计参数，这对于多站点系统和 gITC 背景不再有帮助。
Isothermal titration calorimetry experiments can provide significantly more detailed information about molecular interactions when combined in global analysis. For example, global analysis can improve the precision of binding affinity and enthalpy, and of possible linkage parameters, even for simple bimolecular interactions, and greatly facilitate the study of multi-site and multi-component systems with competition or cooperativity. A pre-requisite for global analysis is the departure from the traditional binding model, including an ‘n’-value describing unphysical, non-integral numbers of sites. Instead, concentration correction factors can be introduced to account for either errors in the concentration determination or for the presence of inactive fractions of material. SEDPHAT is a computer program that embeds these ideas and provides a graphical user interface for the seamless combination of biophysical experiments to be globally modeled with a large number of different binding models. It offers statistical tools for the rigorous determination of parameter errors, correlations, as well as advanced statistical functions for global ITC (gITC) and global multi-method analysis (GMMA). SEDPHAT will also take full advantage of error bars of individual titration data points determined with the unbiased integration software NITPIC. The present communication reviews principles and strategies of global analysis for ITC and its extension to GMMA in SEDPHAT. We will also introduce a new graphical tool for aiding experimental design by surveying the concentration space and generating simulated data sets, which can be subsequently statistically examined for their information content. This procedure can replace the ‘c’-value as an experimental design parameter, which ceases to be helpful for multi-site systems and in the context of gITC.
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影响因子：
4.6
作者：
Ghimire-Rijal, Sudipa;Maynard, Ernest L., Jr.
通讯作者：
Maynard, Ernest L., Jr.
测量大分子配体亲和力的等温滴定量热法
影响因子：
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作者：
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影响因子：
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作者：
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影响因子：
3.7
作者：
Gustchina E;Li M;Ghirlando R;Schuck P;Louis JM;Pierson J;Rao P;Subramaniam S;Gustchina A;Clore GM;Wlodawer A
通讯作者：
Wlodawer A
影响因子：
5.3
作者：
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通讯作者：
Kins, Stefan