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

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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.