高分子极化率张量的稳健精确计算估计
Robust and accurate computational estimation of the polarizability tensors of macromolecules
摘要：
通过电场的分子排列使取向上的平均最小化，例如，在一个实施例中，在单粒子成像实验中。分子对外部交流电场的响应取决于其极化率张量，其通常使用量子化学方法计算。这些方法对于大分子是不可行的。在这里，我们使用回归模型计算蛋白质的极化率张量，该模型将20种氨基酸的极化率与相同形状的完美导体相关联。根据ClausiusMossotti方程，由回归线的斜率可估算分子的介电常数。我们基准我们的预测对量子化学结果的色氨酸笼迷你蛋白质和较大的蛋白质的介电常数测量。我们的方法在计算大分子的激光对准中有应用，例如，有利于单粒子成像，以及用于蛋白质和其他大分子的光学和静电特性的估计。
英文摘要：
Alignment of molecules through electric fields minimizes the averaging over orientations, e. g., in single particle imaging experiments. The response of molecules to external ac electric fields is governed by their polarizability tensor, which is usually calculated using quantum-chemistry methods. These methods are not feasible for large molecules. Here, we calculate the polarizability tensor of proteins using a regression model that correlates the polarizabilities of the 20 amino acids with perfect conductors of the same shape. The dielectric constant of the molecules could be estimated from the slope of the regression line based on Clausius Mossotti equation. We benchmark our predictions against the quantum chemistry results for the Trp cage mini protein and the measured dielectric constants of larger proteins. Our method has applications in computing laser-alignment of macromolecules, for instance, benefiting single particle imaging, as well as for the estimation of the optical and electrostatic characteristics of proteins and other macromolecules.
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