関西光科学研究所 >> KPSIセミナー >> Molecular Dynamics Simulations, as a Tool to Understand Human Telomeric DNA G-quadruplexes
セミナー
第13回KPSIセミナー
Molecular Dynamics Simulations, as a Tool to Understand Human Telomeric DNA G-quadruplexes
| 講演者 | Dr. Di LUO （関西光科学研究所 量子生命科学研究部 生体分子シミュレーショングループ） |
|---|---|
| 職位 | 博士研究員 |
| 場所 | 関西光科学研究所 ITBL棟 G201号室 |
| 日時 | 11月2日（火曜日）13時15分～ |
| 使用言語 | 英語 |
| 要旨 | [PDFファイル／388KB] |
Molecular Dynamics Simulations, as a Tool to Understand Human Telomeric DNA G-quadruplexes
Dr. Di LUO
（関西光科学研究所 量子生命科学研究部 生体分子シミュレーショングループ）
概要
| I. | An introduction to Molecular Dynamics (MD) simulations, from conventional to enhanced sampling techniques (methodology in details to understand part II); |
| II. | MD simulations on human telomeric DNA G-quadruplexes, for the understanding of their stabilities, folding pathways and ligand-binding behaviours; |
| III. | Future work in QST; |
要旨
Molecular Dynamics (MD) simulation has been widely used to study biomolecules on their structures, interactions and conformational fluctuations.
In conventional MD simulations, the evolution of atomistic motions is governed by the unbiased energy functions at an integration time-scale of femtosecond. As a result, with current computing resources and the reachable time-scales (nano- or micro-second), conventional MD simulations can only sample local conformational changes around free energy minima. To observe large conformational fluctuations associated with transitions between free energy minima, such as the folding/unfolding of biomolecules, enhanced sampling techniques are required.
In our studies, we employed both conventional and enhanced sampling techniques to understand DNA G-quadruplexes adopted by human telomeric sequence. G-quadruplex is a non-canonical yet crucial secondary structure of nucleic acids, which has proven its importance in cell aging, anti-cancer therapies, gene expression and genome stability. In our work, we examined the stabilities, folding pathways and ligand-binding behaviours of human telomeric DNA G-quadruplexes, which aims to assist experimentalists to not only stabilize the structures but also intervene their formation in genome.
At the end, I will introduce my future work to be carried out here in QST.
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