Development of an integrated structural determination system employing crystallographic diffraction data and ab initio electronic structure calculation of biological macromolecules
| Project/Area Number |
23654129
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| Research Category |
Grant-in-Aid for Challenging Exploratory Research
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| Allocation Type | Multi-year Fund |
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| Research Field |
Mathematical physics/Fundamental condensed matter physics
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| Research Institution | University of Hyogo |
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Principal Investigator |
TATENO Masaru 兵庫県立大学, 大学院・生命理学研究科, 教授 (40291926)
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| Project Period (FY) |
2011
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| Project Status |
Completed (Fiscal Year 2011)
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| Budget Amount *help |
¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
Fiscal Year 2011: ¥4,030,000 (Direct Cost: ¥3,100,000、Indirect Cost: ¥930,000)
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| Keywords | 電子構造計算 / X線結晶構造解析 / 電子密度 / ab initio計算 / 構造精密化 / 生体高分子 / バイオインフォマティクス / 情報科学 / 計算科学 / タンパク質 |
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| Research Abstract |
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.
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Report
(2 results)
Research Products
(21 results)
