Wragg, Darren, De Almeida, Andreia ![]() ![]() ![]() ![]() |
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Official URL: http://dx.doi.org/10.1002/anie.201805727
Abstract
The binding modes and free‐energy landscape of two AuI/N‐heterocyclic carbene complexes interacting with G‐quadruplexes, namely a human telomeric (hTelo) and a promoter sequence (C‐KIT1), are studied here for the first time by metadynamics. The theoretical results are validated by FRET DNA melting assays and provide an accurate estimate of the absolute gold complex/DNA binding free energy. This advanced in silico approach is valuable to achieve rational drug design of selective G4 binders.
Item Type: | Article |
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Date Type: | Publication |
Status: | Published |
Schools: | Chemistry Advanced Research Computing @ Cardiff (ARCCA) |
Publisher: | Wiley |
ISSN: | 1433-7851 |
Date of First Compliant Deposit: | 31 July 2018 |
Date of Acceptance: | 4 July 2018 |
Last Modified: | 07 Nov 2023 02:53 |
URI: | https://orca.cardiff.ac.uk/id/eprint/113771 |
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