Exploring the Dynamics of Propeller Loops in Human Telomeric DNA Quadruplexes Using Atomistic Simulations

[Image: see text] We have carried out a series of extended unbiased molecular dynamics (MD) simulations (up to 10 μs long, ∼162 μs in total) complemented by replica-exchange with the collective variable tempering (RECT) approach for several human telomeric DNA G-quadruplex (GQ) topologies with TTA p...

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Publicat a:J Chem Theory Comput
Autors principals: Islam, Barira, Stadlbauer, Petr, Gil-Ley, Alejandro, Pérez-Hernández, Guillermo, Haider, Shozeb, Neidle, Stephen, Bussi, Giovanni, Banas, Pavel, Otyepka, Michal, Sponer, Jiri
Format: Artigo
Idioma:Inglês
Publicat: American Chemical Society 2017
Accés en línia:https://ncbi.nlm.nih.gov/pmc/articles/PMC5514396/
https://ncbi.nlm.nih.gov/pubmed/28475322
https://ncbi.nlm.nih.govhttp://dx.doi.org/10.1021/acs.jctc.7b00226
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