Protein Frustratometer 2: a tool to localize energetic frustration in protein molecules, now with electrostatics.
Protein Frustratometer 2: a tool to localize energetic frustration in protein molecules, now with electrostatics.
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DOI：
10.1093/nar/gkw304
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发表时间：
2016-07-08
影响因子：
14.9
通讯作者：
Ferreiro DU
中科院分区：
文献类型：
--
作者：
Parra RG;Schafer NP;Radusky LG;Tsai MY;Guzovsky AB;Wolynes PG;Ferreiro DU
蛋白质挫折仪是一种能量景观理论启发的算法，旨在定位和量化蛋白质分子中存在的能量挫折。阻挫是分析蛋白质生物学行为的一个有用概念。它比较了相对于结构诱饵的本机状态的能量分布。最小受抑相互作用的网络包围分子的折叠核心。高局部挫折的位点通常与功能区域相关，例如结合位点和参与变构转换的区域。我们在这里提出了一个升级版本的Web服务器，措施本地挫折。新的实现允许包含静电能量项，这对与核酸的相互作用很重要，比以前的版本要快得多，从而能够在用户友好的界面内分析大分子复合物。该网络服务器可在网址http://frustratometer.qb.fcen.uba.ar上免费获得。
The protein frustratometer is an energy landscape theory-inspired algorithm that aims at localizing and quantifying the energetic frustration present in protein molecules. Frustration is a useful concept for analyzing proteins’ biological behavior. It compares the energy distributions of the native state with respect to structural decoys. The network of minimally frustrated interactions encompasses the folding core of the molecule. Sites of high local frustration often correlate with functional regions such as binding sites and regions involved in allosteric transitions. We present here an upgraded version of a webserver that measures local frustration. The new implementation that allows the inclusion of electrostatic energy terms, important to the interactions with nucleic acids, is significantly faster than the previous version enabling the analysis of large macromolecular complexes within a user-friendly interface. The webserver is freely available at URL: http://frustratometer.qb.fcen.uba.ar.