Theoretical soft X-ray spectroscopy calculations for biomolecules

在这项研究中，软X射线光谱计算应用于生物分子系统。建立了两种计算方法，一种是X射线自然圆二色性（XNCD）方法，它是生物分子的一种特殊方法;另一种是双芯空穴（DCH）方法，它是X射线自由电子激光的一种特殊方法。对于XNCD，已经开发了一种新的代码，并使用聚类模型将其应用于几种氨基酸。我们对丙氨酸的计算与实验结果是一致的。对于DCH态的计算，我们进行了核碱基的计算，我们的计算可以反映与分子的化学环境的诱导信息。

In this study, soft X-ray spectroscopy calculations are applied to biomolecular systems. Two computational methods are constructed; one is X-ray natural circular dichroism (XNCD) which is one of specific for biomolecules, the other is double core hole (DCH) spectroscopy which is specially forcus in the use of X-ray free electron laser. For XNCD, a new code has been developed and is applied to several amino acid using cluster models. Our calculations for alanine are consistent with the experiments. For DCH state calculations, we performed calculations for nucleobases, and our calculations can be induced information reflected with chemical environment of molecules.