Matches in SemOpenAlex for { <https://semopenalex.org/work/W2089411231> ?p ?o ?g. }
Showing items 1 to 89 of
89
with 100 items per page.
- W2089411231 endingPage "1692" @default.
- W2089411231 startingPage "1677" @default.
- W2089411231 abstract "Abstract Recent studies have shown that semiempirical methods (e.g., PM3 and AM1) for zinc‐containing compounds are unreliable for modeling structures containing zinc ions with ligand environments similar to those observed in zinc metalloenzymes. To correct these deficiencies a reparameterization of zinc at the PM3 level was undertaken. In this effort we included frequency corrected B3LYP/6‐311G* zinc metalloenzyme ligand environments along with previously utilized experimental data. Average errors for the heats of formation have been reduced from 46.9 kcal/mol (PM3) to 14.2 kcal/mol for this new parameter set, termed ZnB for “Zinc, Biological.” In addition, the new parameter sets predict geometries for the Bacillus fragilis active site model and other zinc metalloenzyme mimics that are qualitatively in agreement with high‐level ab initio results, something existing parameter sets failed to do. © 2004 Wiley Periodicals, Inc. J Comput Chem 25: 1677–1692, 2004" @default.
- W2089411231 created "2016-06-24" @default.
- W2089411231 creator A5029429407 @default.
- W2089411231 creator A5042698432 @default.
- W2089411231 creator A5048920435 @default.
- W2089411231 creator A5085994852 @default.
- W2089411231 date "2004-08-11" @default.
- W2089411231 modified "2023-10-12" @default.
- W2089411231 title "PM3‐compatible zinc parameters optimized for metalloenzyme active sites" @default.
- W2089411231 cites W1976106600 @default.
- W2089411231 cites W1982861043 @default.
- W2089411231 cites W1986814683 @default.
- W2089411231 cites W1986894327 @default.
- W2089411231 cites W2001703421 @default.
- W2089411231 cites W2007608151 @default.
- W2089411231 cites W2008969000 @default.
- W2089411231 cites W2021190358 @default.
- W2089411231 cites W2023219314 @default.
- W2089411231 cites W2077973224 @default.
- W2089411231 cites W2080149707 @default.
- W2089411231 cites W2155358697 @default.
- W2089411231 cites W2767434082 @default.
- W2089411231 doi "https://doi.org/10.1002/jcc.20086" @default.
- W2089411231 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/15362125" @default.
- W2089411231 hasPublicationYear "2004" @default.
- W2089411231 type Work @default.
- W2089411231 sameAs 2089411231 @default.
- W2089411231 citedByCount "33" @default.
- W2089411231 countsByYear W20894112312013 @default.
- W2089411231 countsByYear W20894112312014 @default.
- W2089411231 countsByYear W20894112312015 @default.
- W2089411231 countsByYear W20894112312016 @default.
- W2089411231 countsByYear W20894112312017 @default.
- W2089411231 countsByYear W20894112312023 @default.
- W2089411231 crossrefType "journal-article" @default.
- W2089411231 hasAuthorship W2089411231A5029429407 @default.
- W2089411231 hasAuthorship W2089411231A5042698432 @default.
- W2089411231 hasAuthorship W2089411231A5048920435 @default.
- W2089411231 hasAuthorship W2089411231A5085994852 @default.
- W2089411231 hasConcept C116569031 @default.
- W2089411231 hasConcept C121332964 @default.
- W2089411231 hasConcept C145148216 @default.
- W2089411231 hasConcept C147597530 @default.
- W2089411231 hasConcept C170493617 @default.
- W2089411231 hasConcept C178790620 @default.
- W2089411231 hasConcept C183971685 @default.
- W2089411231 hasConcept C185592680 @default.
- W2089411231 hasConcept C2781442258 @default.
- W2089411231 hasConcept C2911124769 @default.
- W2089411231 hasConcept C32909587 @default.
- W2089411231 hasConcept C535196362 @default.
- W2089411231 hasConcept C55493867 @default.
- W2089411231 hasConcept C97355855 @default.
- W2089411231 hasConceptScore W2089411231C116569031 @default.
- W2089411231 hasConceptScore W2089411231C121332964 @default.
- W2089411231 hasConceptScore W2089411231C145148216 @default.
- W2089411231 hasConceptScore W2089411231C147597530 @default.
- W2089411231 hasConceptScore W2089411231C170493617 @default.
- W2089411231 hasConceptScore W2089411231C178790620 @default.
- W2089411231 hasConceptScore W2089411231C183971685 @default.
- W2089411231 hasConceptScore W2089411231C185592680 @default.
- W2089411231 hasConceptScore W2089411231C2781442258 @default.
- W2089411231 hasConceptScore W2089411231C2911124769 @default.
- W2089411231 hasConceptScore W2089411231C32909587 @default.
- W2089411231 hasConceptScore W2089411231C535196362 @default.
- W2089411231 hasConceptScore W2089411231C55493867 @default.
- W2089411231 hasConceptScore W2089411231C97355855 @default.
- W2089411231 hasIssue "14" @default.
- W2089411231 hasLocation W20894112311 @default.
- W2089411231 hasLocation W20894112312 @default.
- W2089411231 hasOpenAccess W2089411231 @default.
- W2089411231 hasPrimaryLocation W20894112311 @default.
- W2089411231 hasRelatedWork W1968578896 @default.
- W2089411231 hasRelatedWork W1969692136 @default.
- W2089411231 hasRelatedWork W1995432846 @default.
- W2089411231 hasRelatedWork W2025274054 @default.
- W2089411231 hasRelatedWork W2063391978 @default.
- W2089411231 hasRelatedWork W2071676860 @default.
- W2089411231 hasRelatedWork W2268084431 @default.
- W2089411231 hasRelatedWork W240981405 @default.
- W2089411231 hasRelatedWork W4287877216 @default.
- W2089411231 hasRelatedWork W800251536 @default.
- W2089411231 hasVolume "25" @default.
- W2089411231 isParatext "false" @default.
- W2089411231 isRetracted "false" @default.
- W2089411231 magId "2089411231" @default.
- W2089411231 workType "article" @default.