Quantitative first principles calculations of protein circular dichroism in the near-ultraviolet.
Quantitative first principles calculations of protein circular dichroism in the near-ultraviolet.
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DOI：
10.1039/c7sc00586e
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发表时间：
2017-06-01
期刊：
影响因子：
8.4
通讯作者：
Hirst JD
中科院分区：
文献类型：
--
作者：
Li Z;Hirst JD
包括芳香族基团的电子跃迁的振动结构允许定量计算蛋白质近紫外圆二色性。蛋白质近紫外圆二色光谱中的振动结构是蛋白质构象信息的重要来源，可以用来研究蛋白质的结构和折叠。蛋白质构象和光谱之间的关系的一个完全定量的理论将有助于更深入的解释和洞察到生物物理和模拟研究的蛋白质动力学和折叠。我们已经开发了新的模型的芳香族侧链发色团甲苯，对甲酚和3-甲基吲哚，其中包括从头计算的弗兰克-康登效应到CD的第一性原理计算使用激子的方法。用新的参数组计算了40种蛋白质的近紫外圆二色性光谱，在270 ~ 290 nm范围内，计算值与实验值的相关性得到了很大改善。个别发色团的CD光谱的贡献已经计算了几个突变体，在许多情况下，有助于合理化的变化，在他们的实验光谱。考虑构象的灵活性，通过使用家庭的NMR结构导致进一步改善一些蛋白质，并说明了信息水平的敏感性侧链构象。在某些情况下，近紫外CD计算可以区分天然蛋白质结构从一组计算机生成的错误折叠诱饵结构。
Including the vibrational structure of the electronic transitions of aromatic groups allows quantitative calculation of protein near-UV circular dichroism. Vibrational structure in the near-UV circular dichroism (CD) spectra of proteins is an important source of information on protein conformation and can be exploited to study structure and folding. A fully quantitative theory of the relationship between protein conformation and optical spectroscopy would facilitate deeper interpretation of and insight into biophysical and simulation studies of protein dynamics and folding. We have developed new models of the aromatic side chain chromophores toluene, p-cresol and 3-methylindole, which incorporate ab initio calculations of the Franck–Condon effect into first principles calculations of CD using an exciton approach. The near-UV CD spectra of 40 proteins are calculated with the new parameter set and the correlation between the computed and the experimental intensity from 270 to 290 nm is much improved. The contribution of individual chromophores to the CD spectra has been calculated for several mutants and in many cases helps rationalize changes in their experimental spectra. Considering conformational flexibility by using families of NMR structures leads to further improvements for some proteins and illustrates an informative level of sensitivity to side chain conformation. In several cases, the near-UV CD calculations can distinguish the native protein structure from a set of computer-generated misfolded decoy structures.
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影响因子：
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作者：
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通讯作者：
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DOI：
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