Matches in SemOpenAlex for { <https://semopenalex.org/work/W2320622255> ?p ?o ?g. }
- W2320622255 endingPage "6472" @default.
- W2320622255 startingPage "6458" @default.
- W2320622255 abstract "After a summary of the problem of coupling electron and proton transfer to proton pumping in cytochrome c oxidase, we present the results of our earlier and recent density functional theory calculations for the dinuclear Fe-a3–CuB reaction center in this enzyme. A specific catalytic reaction wheel diagram is constructed from the calculations, based on the structures and relative energies of the intermediate states of the reaction cycle. A larger family of tautomers/protonation states is generated compared to our earlier work, and a new lowest-energy pathway is proposed. The entire reaction cycle is calculated for the new smaller model (about 185–190 atoms), and two selected arcs of the wheel are chosen for calculations using a larger model (about 205 atoms). We compare the structural and redox energetics and protonation calculations with available experimental data. The reaction cycle map that we have built is positioned for further improvement and testing against experiment." @default.
- W2320622255 created "2016-06-24" @default.
- W2320622255 creator A5020410669 @default.
- W2320622255 creator A5032602155 @default.
- W2320622255 creator A5035554702 @default.
- W2320622255 creator A5044742471 @default.
- W2320622255 creator A5063217793 @default.
- W2320622255 date "2014-06-24" @default.
- W2320622255 modified "2023-09-27" @default.
- W2320622255 title "Linking Chemical Electron–Proton Transfer to Proton Pumping in Cytochrome <i>c</i> Oxidase: Broken-Symmetry DFT Exploration of Intermediates along the Catalytic Reaction Pathway of the Iron–Copper Dinuclear Complex" @default.
- W2320622255 cites W1963809490 @default.
- W2320622255 cites W1964567061 @default.
- W2320622255 cites W1967421310 @default.
- W2320622255 cites W1967888351 @default.
- W2320622255 cites W1968048466 @default.
- W2320622255 cites W1972610941 @default.
- W2320622255 cites W1979883281 @default.
- W2320622255 cites W1986285239 @default.
- W2320622255 cites W1988051302 @default.
- W2320622255 cites W1992559666 @default.
- W2320622255 cites W1993347253 @default.
- W2320622255 cites W1993940487 @default.
- W2320622255 cites W1998612921 @default.
- W2320622255 cites W1999248820 @default.
- W2320622255 cites W2001784797 @default.
- W2320622255 cites W2019066397 @default.
- W2320622255 cites W2020448324 @default.
- W2320622255 cites W2021589423 @default.
- W2320622255 cites W2027475750 @default.
- W2320622255 cites W2032149291 @default.
- W2320622255 cites W2037162833 @default.
- W2320622255 cites W2039759420 @default.
- W2320622255 cites W2042849244 @default.
- W2320622255 cites W2044494908 @default.
- W2320622255 cites W2044597025 @default.
- W2320622255 cites W2054730070 @default.
- W2320622255 cites W2055563809 @default.
- W2320622255 cites W2061106034 @default.
- W2320622255 cites W2061902223 @default.
- W2320622255 cites W2067443840 @default.
- W2320622255 cites W2067769676 @default.
- W2320622255 cites W2068407991 @default.
- W2320622255 cites W2070148541 @default.
- W2320622255 cites W2073328513 @default.
- W2320622255 cites W2078343910 @default.
- W2320622255 cites W2079108392 @default.
- W2320622255 cites W2086465528 @default.
- W2320622255 cites W2089611742 @default.
- W2320622255 cites W2092368422 @default.
- W2320622255 cites W2101053825 @default.
- W2320622255 cites W2123263940 @default.
- W2320622255 cites W2127380196 @default.
- W2320622255 cites W2133941411 @default.
- W2320622255 cites W2138706831 @default.
- W2320622255 cites W2138887472 @default.
- W2320622255 cites W2150264392 @default.
- W2320622255 cites W2150345533 @default.
- W2320622255 cites W2156191491 @default.
- W2320622255 cites W2156625702 @default.
- W2320622255 cites W2327981138 @default.
- W2320622255 cites W2418165158 @default.
- W2320622255 doi "https://doi.org/10.1021/ic500363h" @default.
- W2320622255 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4095914" @default.
- W2320622255 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/24960612" @default.
- W2320622255 hasPublicationYear "2014" @default.
- W2320622255 type Work @default.
- W2320622255 sameAs 2320622255 @default.
- W2320622255 citedByCount "35" @default.
- W2320622255 countsByYear W23206222552014 @default.
- W2320622255 countsByYear W23206222552015 @default.
- W2320622255 countsByYear W23206222552016 @default.
- W2320622255 countsByYear W23206222552017 @default.
- W2320622255 countsByYear W23206222552018 @default.
- W2320622255 countsByYear W23206222552019 @default.
- W2320622255 countsByYear W23206222552020 @default.
- W2320622255 countsByYear W23206222552021 @default.
- W2320622255 countsByYear W23206222552022 @default.
- W2320622255 countsByYear W23206222552023 @default.
- W2320622255 crossrefType "journal-article" @default.
- W2320622255 hasAuthorship W2320622255A5020410669 @default.
- W2320622255 hasAuthorship W2320622255A5032602155 @default.
- W2320622255 hasAuthorship W2320622255A5035554702 @default.
- W2320622255 hasAuthorship W2320622255A5044742471 @default.
- W2320622255 hasAuthorship W2320622255A5063217793 @default.
- W2320622255 hasBestOaLocation W23206222551 @default.
- W2320622255 hasConcept C105768512 @default.
- W2320622255 hasConcept C110010208 @default.
- W2320622255 hasConcept C111233374 @default.
- W2320622255 hasConcept C121332964 @default.
- W2320622255 hasConcept C123249941 @default.
- W2320622255 hasConcept C123669783 @default.
- W2320622255 hasConcept C145148216 @default.
- W2320622255 hasConcept C147597530 @default.
- W2320622255 hasConcept C152365726 @default.
- W2320622255 hasConcept C161790260 @default.
- W2320622255 hasConcept C178790620 @default.
- W2320622255 hasConcept C179104552 @default.
- W2320622255 hasConcept C185592680 @default.