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

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Author(s) Moraca, Federica, Amato, Jussara, Ortuso, Francesco, Artese, Anna, Pagano, Bruno, Novellino, Ettore, Alcaro, Stefano, Parrinello, Michele, Limongelli, Vittorio
Publication Type Journal Items, Publication Status: Published
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Title Ligand binding to telomeric G-quadruplex DNA investigated by funnel-metadynamics simulations
Author(s) Moraca, Federica
Amato, Jussara
Ortuso, Francesco
Artese, Anna
Pagano, Bruno
Novellino, Ettore
Alcaro, Stefano
Parrinello, Michele
Limongelli, Vittorio
Journal or Series Title Proceedings of the National Academy of Sciences of the United States of America
Volume Number 114
Issue Number 11
Start Page E2136
End Page E2145
ISSN 0027-8424
1091-6490
Publisher National Academy of Sciences
Publication Place Washington, DC
Publication Date 2017-03
Keyword(s) DNA G-quadruplex
Free-energy calculations
Funnel-metadynamics
Ligand binding free energy
Ligand docking
DOI 10.1073/pnas.1612627114
Additional Notes Published online 23 February 2017
Document Type Article
Publication Status Published
Language English
NEBIS System Number 010845749
Source Database ID SCOPUS-85015443454
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@article{Mrc2017,
  author = "Moraca, Federica and Amato, Jussara and Ortuso, Francesco and Artese, Anna and Pagano, Bruno and Novellino, Ettore and Alcaro, Stefano and Parrinello, Michele and Limongelli, Vittorio",
  title = "{L}igand binding to telomeric {G}-quadruplex {D}{N}{A} investigated by funnel-metadynamics simulations",
  journal = "Proceedings of the National Academy of Sciences of the United States of America",
  year = 2017,
  volume = "114",
  number = "11",
  pages = "E2136--E2145",
  month = mar,
}


E-Citations record created: Wed, 12 Apr 2017, 13:09:50 CET