{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"omics_type":["Unknown"],"volume":["13(2)"],"submitter":["Emperador A"],"pubmed_abstract":["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 absence of dissociation events. We also find that TIP4P/2005 is the only water model that reproduces the fast association/dissociation dynamics of ubiquitin and best identifies its binding surface. Our results show the critical role of the water model in the description of protein-protein interactions and binding."],"journal":["Polymers"],"pagination":["E176"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC7825341"],"repository":["biostudies-literature"],"pubmed_title":["Effect of the Water Model in Simulations of Protein-Protein Recognition and Association."],"pmcid":["PMC7825341"],"pubmed_authors":["Crehuet R","Guardia E","Emperador A"],"additional_accession":[]},"is_claimable":false,"name":"Effect of the Water Model in Simulations of Protein-Protein Recognition and Association.","description":"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 absence of dissociation events. We also find that TIP4P/2005 is the only water model that reproduces the fast association/dissociation dynamics of ubiquitin and best identifies its binding surface. Our results show the critical role of the water model in the description of protein-protein interactions and binding.","dates":{"release":"2021-01-01T00:00:00Z","publication":"2021 Jan","modification":"2025-04-27T00:43:54.205Z","creation":"2021-02-21T01:55:00Z"},"accession":"S-EPMC7825341","cross_references":{"pubmed":["33419008"],"doi":["10.3390/polym13020176"]}}