FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1976558164> ?p ?o ?g. }

• W1976558164 endingPage "4477" @default.
• W1976558164 startingPage "4468" @default.
• W1976558164 abstract "We have investigated using theoretical methods some of the redox states of the active site of Desulfovibrio gigas NiFe hydrogenase, which is a metalloprotein that catalyzes the reversible reaction H2 ⇌ 2H+ + 2 e-. A hybrid potential that combines ab initio density functional theory and a molecular mechanics energy function was employed. Starting from the X-ray structure of the oxidized form refined at 2.54 Å resolution, we have optimized the structures of the active site redox states, believed to be involved in the activation and the catalytic cycle of the enzyme, and compared them with the available X-ray data. We have also tested various hypotheses concerning the oxidation states of the Ni−Fe bimetallic center and the protonation states of the active site by comparing calculated spin densities and vibrational frequencies with EPR and IR spectroscopic data. The good agreement we have obtained with experiment allows us to identify more precisely those structures that are likely to be important in the enzymatic reaction mechanism." @default.
• W1976558164 created "2016-06-24" @default.
• W1976558164 creator A5015990767 @default.
• W1976558164 creator A5022939551 @default.
• W1976558164 creator A5065517582 @default.
• W1976558164 creator A5066695162 @default.
• W1976558164 date "1999-04-20" @default.
• W1976558164 modified "2023-10-13" @default.
• W1976558164 title "A Hybrid Density Functional Theory/Molecular Mechanics Study of Nickel−Iron Hydrogenase: Investigation of the Active Site Redox States" @default.
• W1976558164 cites W1166491177 @default.
• W1976558164 cites W1551671769 @default.
• W1976558164 cites W1968344479 @default.
• W1976558164 cites W1976562695 @default.
• W1976558164 cites W1976922306 @default.
• W1976558164 cites W1983034428 @default.
• W1976558164 cites W1983925681 @default.
• W1976558164 cites W1993929532 @default.
• W1976558164 cites W2001383430 @default.
• W1976558164 cites W2004303971 @default.
• W1976558164 cites W2014011301 @default.
• W1976558164 cites W2027408247 @default.
• W1976558164 cites W2027815611 @default.
• W1976558164 cites W2031314489 @default.
• W1976558164 cites W2037612742 @default.
• W1976558164 cites W2038359476 @default.
• W1976558164 cites W2040816544 @default.
• W1976558164 cites W2053670756 @default.
• W1976558164 cites W2059081508 @default.
• W1976558164 cites W2063227084 @default.
• W1976558164 cites W2070054675 @default.
• W1976558164 cites W2072454801 @default.
• W1976558164 cites W2073719937 @default.
• W1976558164 cites W2074724924 @default.
• W1976558164 cites W2082139637 @default.
• W1976558164 cites W2086957099 @default.
• W1976558164 cites W2092746692 @default.
• W1976558164 cites W2102376488 @default.
• W1976558164 cites W2143981217 @default.
• W1976558164 cites W2147910539 @default.
• W1976558164 cites W2148284063 @default.
• W1976558164 cites W2154181301 @default.
• W1976558164 cites W2162166182 @default.
• W1976558164 cites W2323468476 @default.
• W1976558164 cites W4247951394 @default.
• W1976558164 cites W4299790875 @default.
• W1976558164 doi "https://doi.org/10.1021/ja983971b" @default.
• W1976558164 hasPublicationYear "1999" @default.
• W1976558164 type Work @default.
• W1976558164 sameAs 1976558164 @default.
• W1976558164 citedByCount "139" @default.
• W1976558164 countsByYear W19765581642012 @default.
• W1976558164 countsByYear W19765581642013 @default.
• W1976558164 countsByYear W19765581642014 @default.
• W1976558164 countsByYear W19765581642015 @default.
• W1976558164 countsByYear W19765581642016 @default.
• W1976558164 countsByYear W19765581642018 @default.
• W1976558164 countsByYear W19765581642019 @default.
• W1976558164 crossrefType "journal-article" @default.
• W1976558164 hasAuthorship W1976558164A5015990767 @default.
• W1976558164 hasAuthorship W1976558164A5022939551 @default.
• W1976558164 hasAuthorship W1976558164A5065517582 @default.
• W1976558164 hasAuthorship W1976558164A5066695162 @default.
• W1976558164 hasConcept C121332964 @default.
• W1976558164 hasConcept C129696212 @default.
• W1976558164 hasConcept C145148216 @default.
• W1976558164 hasConcept C147597530 @default.
• W1976558164 hasConcept C152365726 @default.
• W1976558164 hasConcept C159467904 @default.
• W1976558164 hasConcept C161790260 @default.
• W1976558164 hasConcept C178790620 @default.
• W1976558164 hasConcept C179104552 @default.
• W1976558164 hasConcept C185592680 @default.
• W1976558164 hasConcept C187961010 @default.
• W1976558164 hasConcept C2778861492 @default.
• W1976558164 hasConcept C2781442258 @default.
• W1976558164 hasConcept C30095370 @default.
• W1976558164 hasConcept C41183919 @default.
• W1976558164 hasConcept C43411465 @default.
• W1976558164 hasConcept C46141821 @default.
• W1976558164 hasConcept C504270822 @default.
• W1976558164 hasConcept C55904794 @default.
• W1976558164 hasConcept C63338738 @default.
• W1976558164 hasConcept C79115784 @default.
• W1976558164 hasConceptScore W1976558164C121332964 @default.
• W1976558164 hasConceptScore W1976558164C129696212 @default.
• W1976558164 hasConceptScore W1976558164C145148216 @default.
• W1976558164 hasConceptScore W1976558164C147597530 @default.
• W1976558164 hasConceptScore W1976558164C152365726 @default.
• W1976558164 hasConceptScore W1976558164C159467904 @default.
• W1976558164 hasConceptScore W1976558164C161790260 @default.
• W1976558164 hasConceptScore W1976558164C178790620 @default.
• W1976558164 hasConceptScore W1976558164C179104552 @default.
• W1976558164 hasConceptScore W1976558164C185592680 @default.
• W1976558164 hasConceptScore W1976558164C187961010 @default.
• W1976558164 hasConceptScore W1976558164C2778861492 @default.
• W1976558164 hasConceptScore W1976558164C2781442258 @default.
• W1976558164 hasConceptScore W1976558164C30095370 @default.
• W1976558164 hasConceptScore W1976558164C41183919 @default.

• next