Matches in SemOpenAlex for { <https://semopenalex.org/work/W2912403278> ?p ?o ?g. }
- W2912403278 endingPage "79" @default.
- W2912403278 startingPage "72" @default.
- W2912403278 abstract "Hyacinthacines are important members of the pyrrolizidine family, with several compounds having ambiguous, revised or unverified structures. Herein we thoroughly explored the performance DP4 and DP4+ for the in silico stereoassignment of hyacinthacines A1, A2 and five synthetic isomers. The results suggested that the quality of the predictions strongly depended on the conformational landscape provided by DFT energies, with five compounds correctly assigned. In the two cases incorrectly classified we found that the source of the problem was conformational in nature, with spurious conformations being considerably over-stabilized by intramolecular H-bondings. We showed that neglecting such shapes resulted in a noteworthy improvement, with all compounds correctly assigned in high confidence (>99.9%)." @default.
- W2912403278 created "2019-02-21" @default.
- W2912403278 creator A5006010494 @default.
- W2912403278 creator A5049303877 @default.
- W2912403278 creator A5080245798 @default.
- W2912403278 date "2019-02-01" @default.
- W2912403278 modified "2023-10-13" @default.
- W2912403278 title "On the effect of intramolecular H-bonding in the configurational assessment of polyhydroxylated compounds with computational methods. The hyacinthacines case" @default.
- W2912403278 cites W1943379254 @default.
- W2912403278 cites W1973019251 @default.
- W2912403278 cites W1981244307 @default.
- W2912403278 cites W1982129900 @default.
- W2912403278 cites W1986387449 @default.
- W2912403278 cites W1988982985 @default.
- W2912403278 cites W1989696154 @default.
- W2912403278 cites W1991650122 @default.
- W2912403278 cites W1994226812 @default.
- W2912403278 cites W1997151511 @default.
- W2912403278 cites W1999058114 @default.
- W2912403278 cites W2012547208 @default.
- W2912403278 cites W2028304606 @default.
- W2912403278 cites W2028471887 @default.
- W2912403278 cites W2032719166 @default.
- W2912403278 cites W2035908088 @default.
- W2912403278 cites W2036632486 @default.
- W2912403278 cites W2047332444 @default.
- W2912403278 cites W2050831593 @default.
- W2912403278 cites W2053701172 @default.
- W2912403278 cites W2054164390 @default.
- W2912403278 cites W2058151515 @default.
- W2912403278 cites W2063119128 @default.
- W2912403278 cites W2069841184 @default.
- W2912403278 cites W2079700382 @default.
- W2912403278 cites W2085285145 @default.
- W2912403278 cites W2093974913 @default.
- W2912403278 cites W2096884546 @default.
- W2912403278 cites W2105729043 @default.
- W2912403278 cites W2112850441 @default.
- W2912403278 cites W2126689593 @default.
- W2912403278 cites W2135378924 @default.
- W2912403278 cites W2149648243 @default.
- W2912403278 cites W2150208901 @default.
- W2912403278 cites W2150697053 @default.
- W2912403278 cites W2156115804 @default.
- W2912403278 cites W2158699965 @default.
- W2912403278 cites W2343386623 @default.
- W2912403278 cites W2431218509 @default.
- W2912403278 cites W2465478525 @default.
- W2912403278 cites W2515527150 @default.
- W2912403278 cites W2541241539 @default.
- W2912403278 cites W2546870775 @default.
- W2912403278 cites W2560348032 @default.
- W2912403278 cites W2588492255 @default.
- W2912403278 cites W2592001068 @default.
- W2912403278 cites W2599362361 @default.
- W2912403278 cites W2612270774 @default.
- W2912403278 cites W2771299260 @default.
- W2912403278 cites W2783254255 @default.
- W2912403278 cites W2790546528 @default.
- W2912403278 cites W2794864087 @default.
- W2912403278 cites W2796078370 @default.
- W2912403278 cites W2800643150 @default.
- W2912403278 cites W2808682240 @default.
- W2912403278 cites W2890366945 @default.
- W2912403278 cites W2949817961 @default.
- W2912403278 cites W2951512226 @default.
- W2912403278 doi "https://doi.org/10.1016/j.carres.2019.01.011" @default.
- W2912403278 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/30798018" @default.
- W2912403278 hasPublicationYear "2019" @default.
- W2912403278 type Work @default.
- W2912403278 sameAs 2912403278 @default.
- W2912403278 citedByCount "10" @default.
- W2912403278 countsByYear W29124032782019 @default.
- W2912403278 countsByYear W29124032782020 @default.
- W2912403278 countsByYear W29124032782021 @default.
- W2912403278 countsByYear W29124032782022 @default.
- W2912403278 countsByYear W29124032782023 @default.
- W2912403278 crossrefType "journal-article" @default.
- W2912403278 hasAuthorship W2912403278A5006010494 @default.
- W2912403278 hasAuthorship W2912403278A5049303877 @default.
- W2912403278 hasAuthorship W2912403278A5080245798 @default.
- W2912403278 hasBestOaLocation W29124032782 @default.
- W2912403278 hasConcept C104317684 @default.
- W2912403278 hasConcept C119857082 @default.
- W2912403278 hasConcept C147597530 @default.
- W2912403278 hasConcept C185592680 @default.
- W2912403278 hasConcept C2775905019 @default.
- W2912403278 hasConcept C2779461572 @default.
- W2912403278 hasConcept C41008148 @default.
- W2912403278 hasConcept C55493867 @default.
- W2912403278 hasConcept C71240020 @default.
- W2912403278 hasConcept C75079739 @default.
- W2912403278 hasConcept C97256817 @default.
- W2912403278 hasConceptScore W2912403278C104317684 @default.
- W2912403278 hasConceptScore W2912403278C119857082 @default.
- W2912403278 hasConceptScore W2912403278C147597530 @default.
- W2912403278 hasConceptScore W2912403278C185592680 @default.
- W2912403278 hasConceptScore W2912403278C2775905019 @default.