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

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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Bibliographic Details
Main Authors: Agustí Emperador, Ramon Crehuet, Elvira Guàrdia
Format: Article
Language:English
Published: MDPI AG 2021-01-01
Series:Polymers
Subjects:
water model
protein association
protein–protein interaction
ubiquitin
ACTR
molecular dynamics
Online Access:https://www.mdpi.com/2073-4360/13/2/176

Internet

https://www.mdpi.com/2073-4360/13/2/176

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