FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W1998211807> ?p ?o ?g. }

• W1998211807 endingPage "9149" @default.
• W1998211807 startingPage "9149" @default.
• W1998211807 abstract "A molecular mechanics (MM) force field-based empirical electrostatic potential map (MM map) for amide-I vibrations is developed with the aim of seeking a quick and reasonable approach to computing local mode parameters and their distributions in solution phase. Using N-methylacetamide (NMA) as a model compound, the instantaneous amide-I normal-mode parameters (transition frequency and dipole) obtained at the level of MM force fields are converted to solution phase values by a four-site potential scheme, but without the need for quantum mechanical frequency computations of solute-solvent clusters as are required in constructing ab initio-based electrostatic potential or field maps. The linear IR line shape of the amide-I mode in NMA obtained from the frequency-time correlation function on the basis of the MM map are found to be comparable to those from the ab initio-based maps. Our results show that the amide-I local mode parameters are largely determined by the solvated peptide structure rather than by explicit solvent molecules, suggesting an inherent local structure sensitivity of the amide-I mode in solvated peptides. Applications to alanine di- and tripeptides are satisfactorily demonstrated, showing its usefulness as an alternative approach in providing vibrational parameters for the simulation of linear IR and 2D IR spectra of the amide-I modes in polypeptides." @default.
• W1998211807 created "2016-06-24" @default.
• W1998211807 creator A5023372230 @default.
• W1998211807 creator A5055971785 @default.
• W1998211807 creator A5090066988 @default.
• W1998211807 date "2009-01-01" @default.
• W1998211807 modified "2023-09-26" @default.
• W1998211807 title "Molecular mechanics force field-based map for peptide amide-I mode in solution and its application to alanine di- and tripeptides" @default.
• W1998211807 cites W1934853983 @default.
• W1998211807 cites W1964243491 @default.
• W1998211807 cites W1965657762 @default.
• W1998211807 cites W1966500143 @default.
• W1998211807 cites W1969662983 @default.
• W1998211807 cites W1970979585 @default.
• W1998211807 cites W1972758026 @default.
• W1998211807 cites W1976499671 @default.
• W1998211807 cites W1981948747 @default.
• W1998211807 cites W1985801856 @default.
• W1998211807 cites W1988286788 @default.
• W1998211807 cites W1993407780 @default.
• W1998211807 cites W1998663208 @default.
• W1998211807 cites W2007961905 @default.
• W1998211807 cites W2010869013 @default.
• W1998211807 cites W2014232222 @default.
• W1998211807 cites W2016035292 @default.
• W1998211807 cites W2024215885 @default.
• W1998211807 cites W2025311706 @default.
• W1998211807 cites W2027408247 @default.
• W1998211807 cites W2033569538 @default.
• W1998211807 cites W2035687084 @default.
• W1998211807 cites W2038758364 @default.
• W1998211807 cites W2042998938 @default.
• W1998211807 cites W2050333027 @default.
• W1998211807 cites W2051381895 @default.
• W1998211807 cites W2056913718 @default.
• W1998211807 cites W2057047003 @default.
• W1998211807 cites W2058198562 @default.
• W1998211807 cites W2062973573 @default.
• W1998211807 cites W2066823500 @default.
• W1998211807 cites W2093151204 @default.
• W1998211807 cites W2094670978 @default.
• W1998211807 cites W2109748510 @default.
• W1998211807 cites W2122199548 @default.
• W1998211807 cites W2126146297 @default.
• W1998211807 cites W2135674818 @default.
• W1998211807 cites W2137676479 @default.
• W1998211807 cites W2143065774 @default.
• W1998211807 cites W2150981663 @default.
• W1998211807 cites W2155390121 @default.
• W1998211807 cites W2156115459 @default.
• W1998211807 cites W2162166182 @default.
• W1998211807 doi "https://doi.org/10.1039/b910269h" @default.
• W1998211807 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/19812835" @default.
• W1998211807 hasPublicationYear "2009" @default.
• W1998211807 type Work @default.
• W1998211807 sameAs 1998211807 @default.
• W1998211807 citedByCount "31" @default.
• W1998211807 countsByYear W19982118072012 @default.
• W1998211807 countsByYear W19982118072013 @default.
• W1998211807 countsByYear W19982118072014 @default.
• W1998211807 countsByYear W19982118072015 @default.
• W1998211807 countsByYear W19982118072016 @default.
• W1998211807 countsByYear W19982118072017 @default.
• W1998211807 countsByYear W19982118072019 @default.
• W1998211807 countsByYear W19982118072020 @default.
• W1998211807 countsByYear W19982118072021 @default.
• W1998211807 countsByYear W19982118072022 @default.
• W1998211807 crossrefType "journal-article" @default.
• W1998211807 hasAuthorship W1998211807A5023372230 @default.
• W1998211807 hasAuthorship W1998211807A5055971785 @default.
• W1998211807 hasAuthorship W1998211807A5090066988 @default.
• W1998211807 hasConcept C10803110 @default.
• W1998211807 hasConcept C121332964 @default.
• W1998211807 hasConcept C147597530 @default.
• W1998211807 hasConcept C159467904 @default.
• W1998211807 hasConcept C167392928 @default.
• W1998211807 hasConcept C173523689 @default.
• W1998211807 hasConcept C178790620 @default.
• W1998211807 hasConcept C185592680 @default.
• W1998211807 hasConcept C198394728 @default.
• W1998211807 hasConcept C24123453 @default.
• W1998211807 hasConcept C25057246 @default.
• W1998211807 hasConcept C2778439535 @default.
• W1998211807 hasConcept C2779281246 @default.
• W1998211807 hasConcept C2779856020 @default.
• W1998211807 hasConcept C2781442258 @default.
• W1998211807 hasConcept C32758168 @default.
• W1998211807 hasConcept C32909587 @default.
• W1998211807 hasConcept C41999313 @default.
• W1998211807 hasConcept C515207424 @default.
• W1998211807 hasConcept C55493867 @default.
• W1998211807 hasConcept C59593255 @default.
• W1998211807 hasConcept C62520636 @default.
• W1998211807 hasConceptScore W1998211807C10803110 @default.
• W1998211807 hasConceptScore W1998211807C121332964 @default.
• W1998211807 hasConceptScore W1998211807C147597530 @default.
• W1998211807 hasConceptScore W1998211807C159467904 @default.
• W1998211807 hasConceptScore W1998211807C167392928 @default.

• next