Modeling and database development for complex glycans
| Project/Area Number |
25330358
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| Research Category |
Grant-in-Aid for Scientific Research (C)
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| Allocation Type | Multi-year Fund |
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| Section | 一般 |
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| Research Field |
Life / Health / Medical informatics
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| Research Institution | Institute of Physical and Chemical Research |
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Principal Investigator |
Re Suyong 国立研究開発法人理化学研究所, 杉田理論分子科学研究室, 研究員 (50390670)
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| Co-Investigator(Renkei-kenkyūsha) |
SUGITA Yuji 国立研究開発法人理化学研究所, 杉田理論分子科学研究室, 主任研究員 (80311190)
YAMAGUCHI Yoshiki 国立研究開発法人理化学研究所, 糖鎖構造生物学研究チーム, チームリーダー (90323451)
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| Project Period (FY) |
2013-04-01 – 2016-03-31
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| Project Status |
Completed (Fiscal Year 2015)
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| Budget Amount *help |
¥4,940,000 (Direct Cost: ¥3,800,000、Indirect Cost: ¥1,140,000)
Fiscal Year 2015: ¥1,300,000 (Direct Cost: ¥1,000,000、Indirect Cost: ¥300,000)
Fiscal Year 2014: ¥1,690,000 (Direct Cost: ¥1,300,000、Indirect Cost: ¥390,000)
Fiscal Year 2013: ¥1,950,000 (Direct Cost: ¥1,500,000、Indirect Cost: ¥450,000)
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| Keywords | 分子動力学計算 / レプリカ交換法 / N型糖鎖 / イオンモビリティー質量スペクトル / 衝突断面積 / 立体構造予測 |
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| Outline of Final Research Achievements |
Ion mobility mass spectrometry (IM-MS) is a technique capable of identifying the biomolecules based on their collision cross section (CCS). This technique allows us to separate carbohydrate isomers with subtle conformational differences, although the determinants of CCS remain elusive. In this project, we characterize the conformational ensembles of gas-phase N-glycans under the electrospray ionization condition using molecular dynamics simulations with enhanced sampling. We show that the separation of CCS between isomers reflects the folding features of N-glycans, which are determined both by the chemical compositions and protonation states. The presented physicochemical basis of CCS for N-glycans helps not only to interpret IM-MS measurements but also to predict the CCS of complex glycans.
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Report
(4 results)
Research Products
(24 results)
