2011 Fiscal Year Final Research Report
Theoretical analysis of functional mechanisms of biological macromolecules using hybrid quantum mechanics/molecular mechanics molecular dynamics simulation
| Project/Area Number |
21340108
|
|---|
| Research Category |
Grant-in-Aid for Scientific Research (B)
|
| Allocation Type | Single-year Grants |
|---|
| Section | 一般 |
|---|
| Research Field |
Mathematical physics/Fundamental condensed matter physics
|
|---|
| Research Institution | University of Hyogo (2011)
University of Tsukuba (2009-2010) |
|---|
Principal Investigator |
TATENO Masaru 兵庫県立大学, 大学院・生命理学研究科, 教授 (40291926)
|
|---|
| Co-Investigator(Kenkyū-buntansha) |
KINO Hiori 独立行政法人物質・材料研究機構, 計算科学センター, 主任研究員 (70282605)
|
|---|
| Co-Investigator(Renkei-kenkyūsha) |
NUREKI Osamu 東京大学, 大学院・理学系・研究科, 教授 (10272460)
|
|---|
| Project Period (FY) |
2009 – 2011
|
| Keywords | ハイブリッドQM/MM / 分子動力学 / RNA / タンパク質 / 第一原理計算 / 触媒反応 / 酵素反応 / 機能解析 |
|---|
| Research Abstract |
In thisstudy, mechanisms of biochemical reactions of crucial biological macromolecularsystems wereanalyzedbyemploying hybrid quantummechanicsQM molecularmechanicsMM molecular dynamicsMDsimulation, whichisastate-of-the-art theoretical methodology. As aconsequence of the analyses, we revealedthe significance of "hybrid ribozyme/protein catalyst" andits reaction mechanism, the functional roles of a novelprotein structural element involving "Nainteraction", modulation mechanismsof electronic structures ofDNA bases by protein-DNA interaction, unidirectional mechanisticvalved mechanisms for ammonia transport in protein, etc.
|
Research Products
(34 results)
