FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W2139433805> ?p ?o ?g. }

• W2139433805 endingPage "285" @default.
• W2139433805 startingPage "277" @default.
• W2139433805 abstract "Abstract The activation barrier for the hydroxylation of camphor by cytochrome P450 was computed using a mixed quantum mechanics/molecular mechanics (QM/MM) model of the full protein‐ligand system and a fully QM calculation using a cluster model of the active site at the B3LYP/LACVP*/LACV3P** level of theory, which consisted of B3LYP/LACV3P** single point energies computed at B3LYP/LACVP* optimized geometries. From the QM/MM calculation, a barrier height of 17.5 kcal/mol was obtained, while the experimental value was known to be less than or equal to 10 kcal/mol. This process was repeated using the D3 correction for hybrid DFT in order to investigate whether the inadequate treatment of dispersion interaction was responsible for the overestimation of the barrier. While the D3 correction does reduce the computed barrier to 13.3 kcal/mol, it was still in disagreement with experiment. After application of a series of transition metal optimized localized orbital corrections (DBLOC) and without any refitting of parameters, the barrier was further reduced to 10.0 kcal/mol, which was consistent with the experimental results. The DBLOC method to CH bond activation in methane monooxygenase (MMO) was also applied, as a second, independent test. The barrier in MMO was known, by experiment, to be 15.4 kcal/mol. After application of the DBLOC corrections to the MMO barrier compute by B3LYP, in a previous study, and accounting for dispersion with Grimme's D3 method, the unsigned deviation from experiment was improved from 3.2 to 2.3 kcal/mol. These results suggested that the combination of dispersion plus localized orbital corrections could yield significant quantitative improvements in modeling the catalytic chemistry of transition‐metal containing enzymes, within the limitations of the statistical errors of the model, which appear to be on the order of approximately 2 kcal/mole." @default.
• W2139433805 created "2016-06-24" @default.
• W2139433805 creator A5012437524 @default.
• W2139433805 creator A5071319098 @default.
• W2139433805 creator A5088331520 @default.
• W2139433805 date "2015-12-15" @default.
• W2139433805 modified "2023-10-05" @default.
• W2139433805 title "Successful application of the DBLOC method to the hydroxylation of camphor by cytochrome p450" @default.
• W2139433805 cites W1968400590 @default.
• W2139433805 cites W1972440495 @default.
• W2139433805 cites W1973934867 @default.
• W2139433805 cites W1977188687 @default.
• W2139433805 cites W1981335245 @default.
• W2139433805 cites W1981626972 @default.
• W2139433805 cites W1990931552 @default.
• W2139433805 cites W1991127167 @default.
• W2139433805 cites W1998949407 @default.
• W2139433805 cites W1999458467 @default.
• W2139433805 cites W2009258401 @default.
• W2139433805 cites W2012982996 @default.
• W2139433805 cites W2016525134 @default.
• W2139433805 cites W2026039908 @default.
• W2139433805 cites W2029442289 @default.
• W2139433805 cites W2038560044 @default.
• W2139433805 cites W2042371816 @default.
• W2139433805 cites W2049557754 @default.
• W2139433805 cites W2050182391 @default.
• W2139433805 cites W2052783618 @default.
• W2139433805 cites W2059062447 @default.
• W2139433805 cites W2062148502 @default.
• W2139433805 cites W2084293532 @default.
• W2139433805 cites W2085646416 @default.
• W2139433805 cites W2090218841 @default.
• W2139433805 cites W2092157292 @default.
• W2139433805 cites W2092442840 @default.
• W2139433805 cites W2113524447 @default.
• W2139433805 cites W2321633790 @default.
• W2139433805 cites W2323974755 @default.
• W2139433805 cites W2325220456 @default.
• W2139433805 cites W1971237254 @default.
• W2139433805 doi "https://doi.org/10.1002/pro.2819" @default.
• W2139433805 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/4815313" @default.
• W2139433805 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26441133" @default.
• W2139433805 hasPublicationYear "2015" @default.
• W2139433805 type Work @default.
• W2139433805 sameAs 2139433805 @default.
• W2139433805 citedByCount "8" @default.
• W2139433805 countsByYear W21394338052016 @default.
• W2139433805 countsByYear W21394338052017 @default.
• W2139433805 countsByYear W21394338052019 @default.
• W2139433805 countsByYear W21394338052020 @default.
• W2139433805 countsByYear W21394338052022 @default.
• W2139433805 crossrefType "journal-article" @default.
• W2139433805 hasAuthorship W2139433805A5012437524 @default.
• W2139433805 hasAuthorship W2139433805A5071319098 @default.
• W2139433805 hasAuthorship W2139433805A5088331520 @default.
• W2139433805 hasBestOaLocation W21394338051 @default.
• W2139433805 hasConcept C116569031 @default.
• W2139433805 hasConcept C121332964 @default.
• W2139433805 hasConcept C147597530 @default.
• W2139433805 hasConcept C170493617 @default.
• W2139433805 hasConcept C177562468 @default.
• W2139433805 hasConcept C178790620 @default.
• W2139433805 hasConcept C181199279 @default.
• W2139433805 hasConcept C185592680 @default.
• W2139433805 hasConcept C2780697445 @default.
• W2139433805 hasConcept C2781109383 @default.
• W2139433805 hasConcept C55493867 @default.
• W2139433805 hasConcept C62520636 @default.
• W2139433805 hasConcept C97355855 @default.
• W2139433805 hasConceptScore W2139433805C116569031 @default.
• W2139433805 hasConceptScore W2139433805C121332964 @default.
• W2139433805 hasConceptScore W2139433805C147597530 @default.
• W2139433805 hasConceptScore W2139433805C170493617 @default.
• W2139433805 hasConceptScore W2139433805C177562468 @default.
• W2139433805 hasConceptScore W2139433805C178790620 @default.
• W2139433805 hasConceptScore W2139433805C181199279 @default.
• W2139433805 hasConceptScore W2139433805C185592680 @default.
• W2139433805 hasConceptScore W2139433805C2780697445 @default.
• W2139433805 hasConceptScore W2139433805C2781109383 @default.
• W2139433805 hasConceptScore W2139433805C55493867 @default.
• W2139433805 hasConceptScore W2139433805C62520636 @default.
• W2139433805 hasConceptScore W2139433805C97355855 @default.
• W2139433805 hasIssue "1" @default.
• W2139433805 hasLocation W21394338051 @default.
• W2139433805 hasLocation W21394338052 @default.
• W2139433805 hasLocation W21394338053 @default.
• W2139433805 hasLocation W21394338054 @default.
• W2139433805 hasOpenAccess W2139433805 @default.
• W2139433805 hasPrimaryLocation W21394338051 @default.
• W2139433805 hasRelatedWork W1584657808 @default.
• W2139433805 hasRelatedWork W1966904462 @default.
• W2139433805 hasRelatedWork W2038650489 @default.
• W2139433805 hasRelatedWork W2296876951 @default.
• W2139433805 hasRelatedWork W2404432230 @default.
• W2139433805 hasRelatedWork W2949270372 @default.
• W2139433805 hasRelatedWork W2950626618 @default.
• W2139433805 hasRelatedWork W2952323845 @default.

• next