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Converging ligand‐binding free energies obtained with free‐energy perturbations at the quantum mechanical level

In this article, the convergence of quantum mechanical (QM) free‐energy simulations based on molecular dynamics simulations at the molecular mechanics (MM) level has been investigated. We have estimated relative free energies for the binding of nine cyclic carboxylate ligands to the octa‐acid deep‐c...

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Detalles Bibliográficos
Autores principales:	Olsson, Martin A., Söderhjelm, Pär, Ryde, Ulf
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	John Wiley and Sons Inc. 2016
Materias:	Full Papers
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC5074236/ https://www.ncbi.nlm.nih.gov/pubmed/27117350 http://dx.doi.org/10.1002/jcc.24375

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