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Alchemical Free-Energy Calculations of Watson–Crick and Hoogsteen Base Pairing Interconversion in DNA

[Image: see text] Hoogsteen (HG) base pairs have a transient nature and can be structurally similar to Watson–Crick (WC) base pairs, making their occurrence and thermodynamic stability difficult to determine experimentally. Herein, we employed the restrain–free-energy perturbation–release (R-FEP-R)...

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Detalles Bibliográficos
Autores principales:	Geronimo, Inacrist, De Vivo, Marco
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	American Chemical Society 2022
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9648191/ https://www.ncbi.nlm.nih.gov/pubmed/36201305 http://dx.doi.org/10.1021/acs.jctc.2c00848

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