Ligand binding to telomeric G-quadruplex DNA investigated by funnel-metadynamics simulations

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Author

Moraca, Federica

Amato, Jussara

Ortuso, Francesco

Artese, Anna

Pagano, Bruno

Novellino, Ettore

Alcaro, Stefano

Parrinello, Michele

Limongelli, Vittorio

Date

2017-03

Type

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Publication status

published

External links

Journal / series

Proceedings of the National Academy of Sciences of the United States of America

Volume

114(11)

Pages

E2136 - E2145

Publisher

National Academy of Sciences

Subject

DNA G-quadruplex; Free-energy calculations; Funnel-metadynamics; Ligand binding free energy; Ligand docking

Notes

Published online 23 February 2017.

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