Exploració per autor "Emperador Badimon, Agustín"

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    • Effect of the water model in simulations of protein–protein recognition and association 

      Emperador Badimon, Agustín; Crehuet Simón, Ramon; Guàrdia Manuel, Elvira (Multidisciplinary Digital Publishing Institute (MDPI), 2021-01-06)
      Article
      Accés obert
      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 ...

    • Universal ion-transport descriptors and classes of inorganic solid-state electrolytes 

      López Álvarez, Cibrán; Emperador Badimon, Agustín; Saucedo Silva, Edgardo Ademar; Rurali, Riccardo; Cazorla Silva, Claudio (Royal Society of Chemistry (RSC), 2023-02-09)
      Article
      Accés obert
      Solid-state electrolytes (SSEs) with high ion conductivity are pivotal for the development and large-scale adoption of green-energy conversion and storage technologies such as fuel cells, electrocatalysts and solid-state ...