Matches in SemOpenAlex for { <https://semopenalex.org/work/W1986767002> ?p ?o ?g. }
- W1986767002 endingPage "738" @default.
- W1986767002 startingPage "728" @default.
- W1986767002 abstract "The structure of the sodiated peptide GGGGGGGG-Na+ or G8-Na+ was investigated by infrared multiple photon dissociation (IRMPD) spectroscopy and a combination of theoretical methods. IRMPD was carried out in both the fingerprint and N—H/O—H stretching regions. Modeling used the polarizable force field AMOEBA in conjunction with the replica-exchange molecular dynamics (REMD) method, allowing an efficient exploration of the potential energy surface. Geometries and energetics were further refined at B3LYP-D and MP2 quantum chemical levels. The IRMPD spectra indicate that there is no free C-terminus OH and that several N—Hs are free of hydrogen bonding, while several others are bound, however not very strongly. The structure must then be either of the charge solvation (CS) type with a hydrogen-bound acidic OH, or a salt bridge (SB). Extensive REMD searches generated several low-energy structures of both types. The most stable structures of each type are computed to be very close in energy. The computed energy barrier separating these structures is small enough that G8-Na+ is likely fluxional with easy proton transfer between the two peptide termini. There is, however, good agreement between experiment and computations in the entire spectral range for the CS isomer only, which thus appears to be the most likely structure of G8-Na+ at room temperature." @default.
- W1986767002 created "2016-06-24" @default.
- W1986767002 creator A5004407425 @default.
- W1986767002 creator A5013229290 @default.
- W1986767002 creator A5018066763 @default.
- W1986767002 creator A5033748420 @default.
- W1986767002 creator A5045136539 @default.
- W1986767002 creator A5058574881 @default.
- W1986767002 date "2010-02-01" @default.
- W1986767002 modified "2023-10-18" @default.
- W1986767002 title "Structure of sodiated octa-glycine: IRMPD spectroscopy and molecular modeling" @default.
- W1986767002 cites W1970515788 @default.
- W1986767002 cites W1970563173 @default.
- W1986767002 cites W1976678979 @default.
- W1986767002 cites W1979519975 @default.
- W1986767002 cites W1993101493 @default.
- W1986767002 cites W1995749884 @default.
- W1986767002 cites W1997742567 @default.
- W1986767002 cites W2000507554 @default.
- W1986767002 cites W2000835383 @default.
- W1986767002 cites W2002532535 @default.
- W1986767002 cites W2004599559 @default.
- W1986767002 cites W2005943609 @default.
- W1986767002 cites W2006370627 @default.
- W1986767002 cites W2011345639 @default.
- W1986767002 cites W2015703302 @default.
- W1986767002 cites W2017939808 @default.
- W1986767002 cites W2024351433 @default.
- W1986767002 cites W2025077754 @default.
- W1986767002 cites W2028022118 @default.
- W1986767002 cites W2031674868 @default.
- W1986767002 cites W2035949575 @default.
- W1986767002 cites W2037892695 @default.
- W1986767002 cites W2038624954 @default.
- W1986767002 cites W2040809566 @default.
- W1986767002 cites W2044232866 @default.
- W1986767002 cites W2044591029 @default.
- W1986767002 cites W2052581551 @default.
- W1986767002 cites W2062845464 @default.
- W1986767002 cites W2069824298 @default.
- W1986767002 cites W2077072287 @default.
- W1986767002 cites W2082708368 @default.
- W1986767002 cites W2084173425 @default.
- W1986767002 cites W2091897210 @default.
- W1986767002 cites W2100662782 @default.
- W1986767002 cites W2128265337 @default.
- W1986767002 cites W2140886907 @default.
- W1986767002 cites W2148691151 @default.
- W1986767002 cites W2153429514 @default.
- W1986767002 cites W2160007141 @default.
- W1986767002 doi "https://doi.org/10.1016/j.jasms.2010.01.029" @default.
- W1986767002 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20189824" @default.
- W1986767002 hasPublicationYear "2010" @default.
- W1986767002 type Work @default.
- W1986767002 sameAs 1986767002 @default.
- W1986767002 citedByCount "45" @default.
- W1986767002 countsByYear W19867670022012 @default.
- W1986767002 countsByYear W19867670022013 @default.
- W1986767002 countsByYear W19867670022014 @default.
- W1986767002 countsByYear W19867670022015 @default.
- W1986767002 countsByYear W19867670022016 @default.
- W1986767002 countsByYear W19867670022017 @default.
- W1986767002 countsByYear W19867670022018 @default.
- W1986767002 countsByYear W19867670022019 @default.
- W1986767002 countsByYear W19867670022022 @default.
- W1986767002 crossrefType "journal-article" @default.
- W1986767002 hasAuthorship W1986767002A5004407425 @default.
- W1986767002 hasAuthorship W1986767002A5013229290 @default.
- W1986767002 hasAuthorship W1986767002A5018066763 @default.
- W1986767002 hasAuthorship W1986767002A5033748420 @default.
- W1986767002 hasAuthorship W1986767002A5045136539 @default.
- W1986767002 hasAuthorship W1986767002A5058574881 @default.
- W1986767002 hasBestOaLocation W19867670021 @default.
- W1986767002 hasConcept C102931765 @default.
- W1986767002 hasConcept C121332964 @default.
- W1986767002 hasConcept C147597530 @default.
- W1986767002 hasConcept C147789679 @default.
- W1986767002 hasConcept C148093993 @default.
- W1986767002 hasConcept C153642686 @default.
- W1986767002 hasConcept C178790620 @default.
- W1986767002 hasConcept C185592680 @default.
- W1986767002 hasConcept C32891209 @default.
- W1986767002 hasConcept C32909587 @default.
- W1986767002 hasConcept C3896420 @default.
- W1986767002 hasConcept C62520636 @default.
- W1986767002 hasConcept C8010536 @default.
- W1986767002 hasConceptScore W1986767002C102931765 @default.
- W1986767002 hasConceptScore W1986767002C121332964 @default.
- W1986767002 hasConceptScore W1986767002C147597530 @default.
- W1986767002 hasConceptScore W1986767002C147789679 @default.
- W1986767002 hasConceptScore W1986767002C148093993 @default.
- W1986767002 hasConceptScore W1986767002C153642686 @default.
- W1986767002 hasConceptScore W1986767002C178790620 @default.
- W1986767002 hasConceptScore W1986767002C185592680 @default.
- W1986767002 hasConceptScore W1986767002C32891209 @default.
- W1986767002 hasConceptScore W1986767002C32909587 @default.
- W1986767002 hasConceptScore W1986767002C3896420 @default.
- W1986767002 hasConceptScore W1986767002C62520636 @default.