Kansai Photon Science Institute 　　| 　　The 13th KPSI Seminar Molecular Dynamics Simulations, as a Tool to Understand Human Telomeric DNA G-quadruplexes

Kansai Photon Science Institute >> KPSI Seminar >> Molecular Dynamics Simulations, as a Tool to Understand Human Telomeric DNA G-quadruplexes

Seminar

The 13th KPSI Seminar

Molecular Dynamics Simulations, as a Tool to Understand Human Telomeric DNA G-quadruplexes

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.

[previous page]
The 12th KPSI Seminar　Laser ion source at Brookhaven National Laboratory
[next page]
The 14th KPSI Seminar　Development of a thin disk ring oscillator for intra-cavity high-order harmonic generation