Matches in SemOpenAlex for { <https://semopenalex.org/work/W2074894172> ?p ?o ?g. }
Showing items 1 to 97 of
97
with 100 items per page.
- W2074894172 endingPage "3816" @default.
- W2074894172 startingPage "3816" @default.
- W2074894172 abstract "The mode of action of the tungstoprotein, acetylene hydratase, is unresolved at present.We have carried out density functional theory (DFT) calculations to investigate two proposed mechanisms, and also propose a new mechanism based on our calculations. We find that the previously proposed single step mechanisms which involve the attack of a water molecule, catalysed by Asp13, have barriers greater than 40 kcal mol(-1). We propose a new mechanism which involves two tungsten complexes, a vinylidene and a carbene, as stable intermediates. We calculate the potential energy surfaces for their formation, and for the decomposition of the carbene complex to yield acetaldehyde. All the barriers along the pathway are less than 30 kcal mol(-1), except for the barrier to carbene formation which is 34 kcal mol(-1)." @default.
- W2074894172 created "2016-06-24" @default.
- W2074894172 creator A5010029824 @default.
- W2074894172 creator A5020254849 @default.
- W2074894172 creator A5055569704 @default.
- W2074894172 creator A5063182512 @default.
- W2074894172 date "2010-01-01" @default.
- W2074894172 modified "2023-09-24" @default.
- W2074894172 title "A DFT study of the possible role of vinylidene and carbene intermediates in the mechanism of the enzyme acetylene hydratase" @default.
- W2074894172 cites W1532714945 @default.
- W2074894172 cites W1975732460 @default.
- W2074894172 cites W1977448963 @default.
- W2074894172 cites W1978258211 @default.
- W2074894172 cites W1983135293 @default.
- W2074894172 cites W1999089069 @default.
- W2074894172 cites W2005401205 @default.
- W2074894172 cites W2016525134 @default.
- W2074894172 cites W2026991835 @default.
- W2074894172 cites W2044256729 @default.
- W2074894172 cites W2061407935 @default.
- W2074894172 cites W2063277630 @default.
- W2074894172 cites W2067686614 @default.
- W2074894172 cites W2076705673 @default.
- W2074894172 cites W2080248260 @default.
- W2074894172 cites W2088601366 @default.
- W2074894172 cites W2097514209 @default.
- W2074894172 cites W2100032379 @default.
- W2074894172 cites W2100635717 @default.
- W2074894172 cites W2102790218 @default.
- W2074894172 cites W2104594638 @default.
- W2074894172 cites W4245399940 @default.
- W2074894172 doi "https://doi.org/10.1039/b924800e" @default.
- W2074894172 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20369217" @default.
- W2074894172 hasPublicationYear "2010" @default.
- W2074894172 type Work @default.
- W2074894172 sameAs 2074894172 @default.
- W2074894172 citedByCount "33" @default.
- W2074894172 countsByYear W20748941722012 @default.
- W2074894172 countsByYear W20748941722013 @default.
- W2074894172 countsByYear W20748941722014 @default.
- W2074894172 countsByYear W20748941722015 @default.
- W2074894172 countsByYear W20748941722017 @default.
- W2074894172 countsByYear W20748941722018 @default.
- W2074894172 countsByYear W20748941722019 @default.
- W2074894172 countsByYear W20748941722020 @default.
- W2074894172 countsByYear W20748941722021 @default.
- W2074894172 countsByYear W20748941722022 @default.
- W2074894172 countsByYear W20748941722023 @default.
- W2074894172 crossrefType "journal-article" @default.
- W2074894172 hasAuthorship W2074894172A5010029824 @default.
- W2074894172 hasAuthorship W2074894172A5020254849 @default.
- W2074894172 hasAuthorship W2074894172A5055569704 @default.
- W2074894172 hasAuthorship W2074894172A5063182512 @default.
- W2074894172 hasConcept C124681953 @default.
- W2074894172 hasConcept C147597530 @default.
- W2074894172 hasConcept C152365726 @default.
- W2074894172 hasConcept C161790260 @default.
- W2074894172 hasConcept C178790620 @default.
- W2074894172 hasConcept C185592680 @default.
- W2074894172 hasConcept C2777164566 @default.
- W2074894172 hasConcept C2777517455 @default.
- W2074894172 hasConcept C32909587 @default.
- W2074894172 hasConcept C65024703 @default.
- W2074894172 hasConcept C75473681 @default.
- W2074894172 hasConceptScore W2074894172C124681953 @default.
- W2074894172 hasConceptScore W2074894172C147597530 @default.
- W2074894172 hasConceptScore W2074894172C152365726 @default.
- W2074894172 hasConceptScore W2074894172C161790260 @default.
- W2074894172 hasConceptScore W2074894172C178790620 @default.
- W2074894172 hasConceptScore W2074894172C185592680 @default.
- W2074894172 hasConceptScore W2074894172C2777164566 @default.
- W2074894172 hasConceptScore W2074894172C2777517455 @default.
- W2074894172 hasConceptScore W2074894172C32909587 @default.
- W2074894172 hasConceptScore W2074894172C65024703 @default.
- W2074894172 hasConceptScore W2074894172C75473681 @default.
- W2074894172 hasIssue "16" @default.
- W2074894172 hasLocation W20748941721 @default.
- W2074894172 hasLocation W20748941722 @default.
- W2074894172 hasOpenAccess W2074894172 @default.
- W2074894172 hasPrimaryLocation W20748941721 @default.
- W2074894172 hasRelatedWork W1574148762 @default.
- W2074894172 hasRelatedWork W1964884618 @default.
- W2074894172 hasRelatedWork W1979348264 @default.
- W2074894172 hasRelatedWork W2014786476 @default.
- W2074894172 hasRelatedWork W2031006932 @default.
- W2074894172 hasRelatedWork W2050878288 @default.
- W2074894172 hasRelatedWork W2101527724 @default.
- W2074894172 hasRelatedWork W2744882540 @default.
- W2074894172 hasRelatedWork W2952234715 @default.
- W2074894172 hasRelatedWork W3109596031 @default.
- W2074894172 hasVolume "39" @default.
- W2074894172 isParatext "false" @default.
- W2074894172 isRetracted "false" @default.
- W2074894172 magId "2074894172" @default.
- W2074894172 workType "article" @default.