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Effect of the Water Model in Simulations of Protein–Protein Recognition and Association

We study self-association of ubiquitin and the disordered protein ACTR using the most commonly used water models. We find that dissociation events are found only with TIP4P-EW and TIP4P/2005, while the widely used TIP3P water model produces straightforward aggregation of the molecules due to the abs...

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Detalles Bibliográficos
Autores principales:	Emperador, Agustí, Crehuet, Ramon, Guàrdia, Elvira
Formato:	Online Artículo Texto
Lenguaje:	English
Publicado:	MDPI 2021
Materias:	Article
Acceso en línea:	https://www.ncbi.nlm.nih.gov/pmc/articles/PMC7825341/ https://www.ncbi.nlm.nih.gov/pubmed/33419008 http://dx.doi.org/10.3390/polym13020176

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