{"database":"biostudies-literature","file_versions":[],"scores":null,"additional":{"submitter":["Nubl L"],"funding":["Austrian Science Fund FWF"],"pagination":["1442"],"full_dataset_link":["https://www.ebi.ac.uk/biostudies/studies/S-EPMC12562832"],"repository":["biostudies-literature"],"omics_type":["Unknown"],"volume":["15(10)"],"pubmed_abstract":["The driving force behind protein translocation across the cell membrane is not yet fully understood. In bacteria, there is an electrochemical potential across the cell membrane, which can interact with charged residues in the translocation substrate. In this study, the protonation states of lysine and glutamate, serving as test residues in a peptide translocating across the bacterial channel SecYEG, are investigated by applying Poisson-Boltzmann continuum electrostatic free energy calculations and Monte Carlo titrations to snapshots of molecular dynamics (MD) simulations. A clear shift in protonation probability towards the uncharged state is found for both test residues as they move deeper into the channel. Thus, charge neutralization occurs irrespective of whether the original charge of "],"journal":["Biomolecules"],"pubmed_title":["Charge Neutralization During Peptide Transport in the Bacterial SecYEG Translocon."],"pmcid":["PMC12562832"],"funding_grant_id":["P 33154-B"],"pubmed_authors":["Nubl L","Muh F","Sobakinskaya E"],"additional_accession":[]},"is_claimable":false,"name":"Charge Neutralization During Peptide Transport in the Bacterial SecYEG Translocon.","description":"The driving force behind protein translocation across the cell membrane is not yet fully understood. In bacteria, there is an electrochemical potential across the cell membrane, which can interact with charged residues in the translocation substrate. In this study, the protonation states of lysine and glutamate, serving as test residues in a peptide translocating across the bacterial channel SecYEG, are investigated by applying Poisson-Boltzmann continuum electrostatic free energy calculations and Monte Carlo titrations to snapshots of molecular dynamics (MD) simulations. A clear shift in protonation probability towards the uncharged state is found for both test residues as they move deeper into the channel. Thus, charge neutralization occurs irrespective of whether the original charge of ","dates":{"release":"2025-01-01T00:00:00Z","publication":"2025 Oct","modification":"2026-07-05T03:11:47.656Z","creation":"2026-07-05T03:11:07.114Z"},"accession":"S-EPMC12562832","cross_references":{"pubmed":["41154671"],"doi":["10.3390/biom15101442"]}}