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...
Main Authors: | Agustí Emperador, Ramon Crehuet, Elvira Guàrdia |
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Format: | Article |
Language: | English |
Published: |
MDPI AG
2021-01-01
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Series: | Polymers |
Subjects: | |
Online Access: | https://www.mdpi.com/2073-4360/13/2/176 |
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