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Royal Society of Chemistry, Chemical Science, 4(12), p. 1415-1426, 2021

DOI: 10.1039/d0sc05223j

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Enhanced sampling molecular dynamics simulations correctly predict the diverse activities of a series of stiff-stilbene G-quadruplex DNA ligands

Journal article published in 2021 by Michael P. O'Hagan ORCID, Susanta Haldar ORCID, Juan Carlos Morales ORCID, Adrian John Mulholland ORCID, M. Carmen Galan ORCID
This paper is made freely available by the publisher.
This paper is made freely available by the publisher.

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Abstract

Enhanced sampling molecular dynamics simulations and solution-phase experiments come together to demonstrate the diverse effects of G4-interactive small molecules.