Theoretical soft X-ray spectroscopy calculations for biomolecules

在这项研究中，软X射线能谱计算应用于生物分子系统。建立了两种计算方法：一种是生物分子特有的X射线自然圆二色谱(XNCD)方法，另一种是X射线自由电子激光特有的双核孔谱(DCH)方法。对于XNCD，已经开发了一个新的代码，并使用簇模型对几种氨基酸进行了应用。我们对丙氨酸的计算与实验是一致的。对于DCH态的计算，我们对碱基进行了计算，我们的计算可以是反映分子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.