Development of an integrated structural determination system employing crystallographic diffraction data and ab initio electronic structure calculation of biological macromolecules

在这项研究中，我们开发了一个理论方案和计算系统，通过整合晶体衍射数据和从头算量子力学计算获得的电子态，同时确定生物大分子系统的三维和电子结构。在我们的算法中，信息学方法在获取晶体学数据中涉及的重要电子/几何结构信息和通过从头计算获得的电子状态方面起着至关重要的作用。我们评估了在本研究中开发的方案和计算系统。通过分析，我们发现了实现目标的关键问题；然后，我们通过解决问题创建了改进的理论方案，从而产生了一个原型系统来实现上述结构确定策略。这为进一步完善所获得的信息系统奠定了坚实的基础，从而为高精度确定生物大分子系统的电子和几何结构创造了新的策略。

In this study, we developed a theoretical scheme and a computational system to simultaneously determine the three-dimensional and electronic structures of biological macromolecular systems by integrating crystallographic diffraction data and electronic states obtained by ab initio quantum mechanics calculation. In our algorithm, informatical approaches play a crucial role to obtain the important electronic/geometric structural information involved in the crystallographic data and the electronic states obtained by using ab initio calculations. We evaluated the scheme and the computational system that were developed in this study. As a result of the analysis, we found the critical issues to achieve our goal ; then, we created the improved theoretical schemes by resolving the issues, and thus, produced a prototype system to actualize the strategy for the above-mentioned structural determination. This is a solid basis to further sophisticate the obtained informatical system, thereby leading to create a new strategy to determine the electronic and geometric structures of biological macromolecular systems with high accuracy.