{"id":530,"date":"2026-02-04T07:50:08","date_gmt":"2026-02-04T06:50:08","guid":{"rendered":"http:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/?p=530"},"modified":"2026-02-04T07:50:10","modified_gmt":"2026-02-04T06:50:10","slug":"computational-study-of-heme-b595-to-heme-d-electron-transfer-in-e-coli-cytochrome-bd-i-oxidase","status":"publish","type":"post","link":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/?p=530","title":{"rendered":"Computational Study of Heme b595 to Heme d Electron Transfer in E. coli Cytochrome bd-I Oxidase"},"content":{"rendered":"\n<p>Raaif Siddeeque, Baptiste Etcheverry, C\u00f4me Cattin, Jean Deviers, Fr\u00e9d\u00e9ric Melin, Petra Hellwig, Fabien Cailliez, Aur\u00e9lien de la Lande. J. Chem. Inform. Mod. 2026, i<a rel=\"noreferrer noopener\" href=\"https:\/\/pubs.acs.org\/doi\/abs\/10.1021\/acs.jcim.5c02194\" target=\"_blank\">n press.<\/a> <a href=\"https:\/\/www.biorxiv.org\/content\/10.1101\/2025.09.03.673948.full.pdf\" target=\"_blank\" rel=\"noreferrer noopener\">Link to Biorxiv<\/a><\/p>\n\n\n\n<figure class=\"wp-block-image size-large\"><a href=\"http:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2026\/02\/image.png\"><img decoding=\"async\" loading=\"lazy\" width=\"1024\" height=\"689\" src=\"http:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2026\/02\/image-1024x689.png\" alt=\"\" class=\"wp-image-532\" srcset=\"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2026\/02\/image-1024x689.png 1024w, https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2026\/02\/image-300x202.png 300w, https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2026\/02\/image-768x516.png 768w, https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2026\/02\/image-1536x1033.png 1536w, https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/wp-content\/uploads\/2026\/02\/image.png 1673w\" sizes=\"(max-width: 1024px) 100vw, 1024px\" \/><\/a><\/figure>\n\n\n\n<p><\/p>\n\n\n\n<p class=\"has-medium-font-size\">Cytochrome <em>bd<\/em> is a distinctive family of terminal oxidases present in the respiratory chains of many prokaryotes. Despite their biological importance, the redox chemistry of these proteins remains poorly understood, largely due to the presence of two <em>b<\/em>-type hemes and one <em>d<\/em>-type heme. Here, we report the first computational study of interheme electron transfer in the cytochrome <em>bd<\/em> family. We performed 10 \u03bcs of molecular dynamics simulations of <em>E. coli<\/em> cytochrome <em>bd<\/em>-I embedded in realistic membranes, combined with quantum chemical calculations to estimate the thermodynamic parameters of electron transfer from heme <em>b<\/em><sub>595<\/sub> to heme <em>d<\/em> within the framework of Marcus theory. We further identify the respective contributions of the hemes, protein scaffold, lipid bilayer, water, and counterions to the driving force and reorganization energy. The interheme electronic coupling was calculated using the Projected Orbital Diabatization (POD) method in a hybrid Quantum Mechanics\/Molecular Mechanics scheme and rationalized through electron transfer pathway analysis. This study provides fundamental insights into how electron transfer steps are orchestrated in the catalytic cycle of <em>E. coli<\/em> cytochrome <em>bd<\/em>-I.<\/p>\n","protected":false},"excerpt":{"rendered":"<p>Raaif Siddeeque, Baptiste Etcheverry, C\u00f4me Cattin, Jean Deviers, Fr\u00e9d\u00e9ric Melin, Petra Hellwig, Fabien Cailliez, Aur\u00e9lien de la Lande. J. Chem. Inform. Mod. 2026, in press. Link to Biorxiv Cytochrome bd is a distinctive family of terminal oxidases present in the respiratory chains of many prokaryotes. Despite their biological importance, the redox chemistry of these proteins &hellip; <a href=\"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/?p=530\" class=\"more-link\">Continue reading <span class=\"screen-reader-text\">Computational Study of Heme b595 to Heme d Electron Transfer in E. coli Cytochrome bd-I Oxidase<\/span> <span class=\"meta-nav\">&rarr;<\/span><\/a><\/p>\n","protected":false},"author":1,"featured_media":0,"comment_status":"open","ping_status":"open","sticky":false,"template":"","format":"standard","meta":[],"categories":[7,4,13,6],"tags":[],"_links":{"self":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/posts\/530"}],"collection":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/posts"}],"about":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/types\/post"}],"author":[{"embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/users\/1"}],"replies":[{"embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Fcomments&post=530"}],"version-history":[{"count":3,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/posts\/530\/revisions"}],"predecessor-version":[{"id":534,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=\/wp\/v2\/posts\/530\/revisions\/534"}],"wp:attachment":[{"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Fmedia&parent=530"}],"wp:term":[{"taxonomy":"category","embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Fcategories&post=530"},{"taxonomy":"post_tag","embeddable":true,"href":"https:\/\/hebergement.universite-paris-saclay.fr\/adelalandecnrs\/index.php?rest_route=%2Fwp%2Fv2%2Ftags&post=530"}],"curies":[{"name":"wp","href":"https:\/\/api.w.org\/{rel}","templated":true}]}}