Matches in SemOpenAlex for { <https://semopenalex.org/work/W2005777144> ?p ?o ?g. }
Showing items 1 to 93 of
93
with 100 items per page.
- W2005777144 endingPage "171" @default.
- W2005777144 startingPage "157" @default.
- W2005777144 abstract "We obtain one set of ab initio scale factors for two conformational isomers of glycine in acidic solution. Ab initio calculations are performed using the 4-31 G basis set. Force constants from two fully optimized glycine-H+ ·4H2O supermolecules are scaled using vibrational frequencies of glycine in water at pH 0.8. Similar calculations are shown for methylamine-H+ and acetic acid. Reasonable agreement is obtained between calculated and experimental frequencies for glycine-H+, acetic acid, and methylamine-H+. Comparisons between scale factors for these molecules show that scale factors for the same symmetry coordinates are similar in most cases and indicate the extent to which scale factors can be transferred between these molecules. These scale factors are being used to build a scaled quantum mechanical force field for alanine, and subsequently for peptides in aqueous solutions." @default.
- W2005777144 created "2016-06-24" @default.
- W2005777144 creator A5001848262 @default.
- W2005777144 creator A5032436971 @default.
- W2005777144 creator A5089620302 @default.
- W2005777144 date "1993-04-01" @default.
- W2005777144 modified "2023-09-23" @default.
- W2005777144 title "Scaled quantum mechanical force field for cis- and trans-glycine in acidic solution" @default.
- W2005777144 cites W1536296386 @default.
- W2005777144 cites W1965787962 @default.
- W2005777144 cites W1985329012 @default.
- W2005777144 cites W2001740081 @default.
- W2005777144 cites W2006206253 @default.
- W2005777144 cites W2079076867 @default.
- W2005777144 cites W2083932172 @default.
- W2005777144 cites W2124872905 @default.
- W2005777144 cites W2140459165 @default.
- W2005777144 cites W2157584697 @default.
- W2005777144 doi "https://doi.org/10.1016/0166-1280(93)87072-l" @default.
- W2005777144 hasPublicationYear "1993" @default.
- W2005777144 type Work @default.
- W2005777144 sameAs 2005777144 @default.
- W2005777144 citedByCount "25" @default.
- W2005777144 countsByYear W20057771442012 @default.
- W2005777144 countsByYear W20057771442014 @default.
- W2005777144 countsByYear W20057771442016 @default.
- W2005777144 countsByYear W20057771442019 @default.
- W2005777144 countsByYear W20057771442020 @default.
- W2005777144 crossrefType "journal-article" @default.
- W2005777144 hasAuthorship W2005777144A5001848262 @default.
- W2005777144 hasAuthorship W2005777144A5032436971 @default.
- W2005777144 hasAuthorship W2005777144A5089620302 @default.
- W2005777144 hasConcept C10803110 @default.
- W2005777144 hasConcept C121332964 @default.
- W2005777144 hasConcept C147597530 @default.
- W2005777144 hasConcept C147789679 @default.
- W2005777144 hasConcept C152365726 @default.
- W2005777144 hasConcept C178790620 @default.
- W2005777144 hasConcept C183971685 @default.
- W2005777144 hasConcept C184651966 @default.
- W2005777144 hasConcept C185592680 @default.
- W2005777144 hasConcept C2776673659 @default.
- W2005777144 hasConcept C2777756961 @default.
- W2005777144 hasConcept C2778969155 @default.
- W2005777144 hasConcept C2781442258 @default.
- W2005777144 hasConcept C2992321928 @default.
- W2005777144 hasConcept C32909587 @default.
- W2005777144 hasConcept C515207424 @default.
- W2005777144 hasConcept C55493867 @default.
- W2005777144 hasConcept C62520636 @default.
- W2005777144 hasConcept C65956243 @default.
- W2005777144 hasConcept C84114770 @default.
- W2005777144 hasConceptScore W2005777144C10803110 @default.
- W2005777144 hasConceptScore W2005777144C121332964 @default.
- W2005777144 hasConceptScore W2005777144C147597530 @default.
- W2005777144 hasConceptScore W2005777144C147789679 @default.
- W2005777144 hasConceptScore W2005777144C152365726 @default.
- W2005777144 hasConceptScore W2005777144C178790620 @default.
- W2005777144 hasConceptScore W2005777144C183971685 @default.
- W2005777144 hasConceptScore W2005777144C184651966 @default.
- W2005777144 hasConceptScore W2005777144C185592680 @default.
- W2005777144 hasConceptScore W2005777144C2776673659 @default.
- W2005777144 hasConceptScore W2005777144C2777756961 @default.
- W2005777144 hasConceptScore W2005777144C2778969155 @default.
- W2005777144 hasConceptScore W2005777144C2781442258 @default.
- W2005777144 hasConceptScore W2005777144C2992321928 @default.
- W2005777144 hasConceptScore W2005777144C32909587 @default.
- W2005777144 hasConceptScore W2005777144C515207424 @default.
- W2005777144 hasConceptScore W2005777144C55493867 @default.
- W2005777144 hasConceptScore W2005777144C62520636 @default.
- W2005777144 hasConceptScore W2005777144C65956243 @default.
- W2005777144 hasConceptScore W2005777144C84114770 @default.
- W2005777144 hasIssue "2-3" @default.
- W2005777144 hasLocation W20057771441 @default.
- W2005777144 hasOpenAccess W2005777144 @default.
- W2005777144 hasPrimaryLocation W20057771441 @default.
- W2005777144 hasRelatedWork W1980645086 @default.
- W2005777144 hasRelatedWork W2023155978 @default.
- W2005777144 hasRelatedWork W2032769207 @default.
- W2005777144 hasRelatedWork W2038710761 @default.
- W2005777144 hasRelatedWork W2058434227 @default.
- W2005777144 hasRelatedWork W2060637006 @default.
- W2005777144 hasRelatedWork W2072157275 @default.
- W2005777144 hasRelatedWork W2079700259 @default.
- W2005777144 hasRelatedWork W2086516875 @default.
- W2005777144 hasRelatedWork W4235157490 @default.
- W2005777144 hasVolume "281" @default.
- W2005777144 isParatext "false" @default.
- W2005777144 isRetracted "false" @default.
- W2005777144 magId "2005777144" @default.
- W2005777144 workType "article" @default.