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Comparing Dimerization Free Energies and Binding Modes of Small Aromatic Molecules with Different Force Fields

Dimerization free energies are fundamental quantities that describe the strength of interaction of different molecules. Obtaining accurate experimental values for small molecules and disentangling the conformations that contribute most to the binding can be extremely difficult, due to the size of th...

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Detalles Bibliográficos
Autores principales:	Patmanidis, Ilias, Alessandri, Riccardo, de Vries, Alex H., Marrink, Siewert J.
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC8512883/ https://www.ncbi.nlm.nih.gov/pubmed/34641613 http://dx.doi.org/10.3390/molecules26196069

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