{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Nassir S"],"funding":["Universit? Mohammed VI Polytechnique","Funda??o para a Ci?ncia e a Tecnologia","Novo Nordisk Fonden"],"pagination":["2284-2298"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12933714"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["66(4)"],"pubmed_abstract":["Polyethylene terephthalate (PET) is a widely used plastic due to its durability and adaptability; however, its resistance to natural degradation has led to severe accumulation in the environment. Recently, a PET-degrading marine bacterium, <i>Pseudomonas aestusnigri</i>, was identified and proposed for possible use in sustainable plastic recycling, particularly the PE-H enzyme, which hydrolyses PET with MHET as the main hydrolysis product. In this work, we investigate the reaction mechanism of PE-H through umbrella sampling hybrid quantum mechanics/molecular mechanics molecular dynamics simulations at the PBE/AMBER level. Our results show a two-stage reaction pathway: acylation and deacylation, both of which proceed stepwise via tetrahedral intermediate formation. We identified deacylation"],"journal":["Journal of chemical information and modeling"],"pubmed_title":["Mechanism of Polyester Hydrolysis by Marine Bacterium PE-H Enzyme: an Atomistic and Thermodynamic Characterization."],"pmcid":["PMC12933714"],"funding_grant_id":["2021.00391.CEECIND/CP1662/CT0003","UIDP/50006/2020","LA/P/0008/2020","UIDB/50006/2020","NNF22OC0072891"],"pubmed_authors":["Neves RPP","Nassir S","Paiva P","Ramos MJ","Fernandes PA","El Allali A"],"additional_accession":[]},"is_claimable":false,"name":"Mechanism of Polyester Hydrolysis by Marine Bacterium PE-H Enzyme: an Atomistic and Thermodynamic Characterization.","description":"Polyethylene terephthalate (PET) is a widely used plastic due to its durability and adaptability; however, its resistance to natural degradation has led to severe accumulation in the environment. Recently, a PET-degrading marine bacterium, <i>Pseudomonas aestusnigri</i>, was identified and proposed for possible use in sustainable plastic recycling, particularly the PE-H enzyme, which hydrolyses PET with MHET as the main hydrolysis product. In this work, we investigate the reaction mechanism of PE-H through umbrella sampling hybrid quantum mechanics/molecular mechanics molecular dynamics simulations at the PBE/AMBER level. Our results show a two-stage reaction pathway: acylation and deacylation, both of which proceed stepwise via tetrahedral intermediate formation. We identified deacylation","dates":{"release":"2026-01-01T00:00:00Z","publication":"2026 Feb","modification":"2026-07-16T21:32:30.112Z","creation":"2026-07-10T03:16:21.184Z"},"accession":"S-EPMC12933714","cross_references":{"pubmed":["41677210"],"doi":["10.1021/acs.jcim.5c02314"]}}