Matches in SemOpenAlex for { <https://semopenalex.org/work/W2067412557> ?p ?o ?g. }
- W2067412557 endingPage "1446" @default.
- W2067412557 startingPage "1434" @default.
- W2067412557 abstract "We have carried out a comparative study of five ab initio electrostatic frequency maps and a semiempirical model for the amide-I and -II modes. Unrestrained molecular dynamics simulation of a 3(10)-helical peptide, Z-Aib-L-Leu-(Aib)(2)-Gly-OtBu, in CDCl(3) is performed using the AMBER ff99SB force field, and the linear and two-dimensional infrared (2D IR) spectra are simulated on the basis of a vibrational exciton Hamiltonian model. A new electrostatic potential-based amide-I and -II frequency map for N-methylacetamide is developed in this study. This map and other maps developed by different research groups are applied to calculate the local mode frequencies of the amide linkages in the hexapeptide. The simulated amide-I line shape from all models agrees well with the previous experimental results on the same system, except for an overall frequency shift. In contrast, the simulated amide-II bands are more sensitive to the frequency maps. Essential features obtained in the electrostatic models are captured by the semiempirical model that takes into account only the intramolecular hydrogen bonding effects and solvent shifts. Detailed comparisons between the models are also drawn through analysis of the local mode frequency shifts. Among all of the maps tested in this study, the new four-site potential map performs quite well in simulating the amide-II bands. It properly predicts the effects of hydrogen bonding on the amide-I and -II frequencies and reasonably simulates the isotope-dependent amide-I/II cross peaks upon (13)C=(18)O/(15)N substitutions." @default.
- W2067412557 created "2016-06-24" @default.
- W2067412557 creator A5047940685 @default.
- W2067412557 creator A5081439764 @default.
- W2067412557 date "2010-01-05" @default.
- W2067412557 modified "2023-09-27" @default.
- W2067412557 title "Comparative Study of Electrostatic Models for the Amide-I and -II Modes: Linear and Two-Dimensional Infrared Spectra" @default.
- W2067412557 cites W1564394441 @default.
- W2067412557 cites W1934853983 @default.
- W2067412557 cites W1964498158 @default.
- W2067412557 cites W1965657762 @default.
- W2067412557 cites W1967014661 @default.
- W2067412557 cites W1969024152 @default.
- W2067412557 cites W1970420710 @default.
- W2067412557 cites W1971499139 @default.
- W2067412557 cites W1971526188 @default.
- W2067412557 cites W1972461227 @default.
- W2067412557 cites W1972758026 @default.
- W2067412557 cites W1973223428 @default.
- W2067412557 cites W1975122435 @default.
- W2067412557 cites W1981372063 @default.
- W2067412557 cites W1981948747 @default.
- W2067412557 cites W1985347140 @default.
- W2067412557 cites W1990459747 @default.
- W2067412557 cites W1991673513 @default.
- W2067412557 cites W2003423687 @default.
- W2067412557 cites W2006741798 @default.
- W2067412557 cites W2008708467 @default.
- W2067412557 cites W2015523830 @default.
- W2067412557 cites W2016503409 @default.
- W2067412557 cites W2017805558 @default.
- W2067412557 cites W2019625719 @default.
- W2067412557 cites W2021128357 @default.
- W2067412557 cites W2022246373 @default.
- W2067412557 cites W2022868238 @default.
- W2067412557 cites W2023326634 @default.
- W2067412557 cites W2025311706 @default.
- W2067412557 cites W2025568734 @default.
- W2067412557 cites W2026232127 @default.
- W2067412557 cites W2026814821 @default.
- W2067412557 cites W2026923622 @default.
- W2067412557 cites W2030032083 @default.
- W2067412557 cites W2033947791 @default.
- W2067412557 cites W2034133830 @default.
- W2067412557 cites W2038758364 @default.
- W2067412557 cites W2040828590 @default.
- W2067412557 cites W2042998938 @default.
- W2067412557 cites W2052941555 @default.
- W2067412557 cites W2056913718 @default.
- W2067412557 cites W2056926980 @default.
- W2067412557 cites W2057047003 @default.
- W2067412557 cites W2057256709 @default.
- W2067412557 cites W2058174854 @default.
- W2067412557 cites W2058535177 @default.
- W2067412557 cites W2058617686 @default.
- W2067412557 cites W2060225389 @default.
- W2067412557 cites W2064605807 @default.
- W2067412557 cites W2066823500 @default.
- W2067412557 cites W2066909974 @default.
- W2067412557 cites W2067174909 @default.
- W2067412557 cites W2074422187 @default.
- W2067412557 cites W2076108307 @default.
- W2067412557 cites W2076469439 @default.
- W2067412557 cites W2081573385 @default.
- W2067412557 cites W2088836725 @default.
- W2067412557 cites W2088920099 @default.
- W2067412557 cites W2089813718 @default.
- W2067412557 cites W2090399876 @default.
- W2067412557 cites W2092349963 @default.
- W2067412557 cites W2093700935 @default.
- W2067412557 cites W2094670978 @default.
- W2067412557 cites W2097994752 @default.
- W2067412557 cites W2101419359 @default.
- W2067412557 cites W2106140689 @default.
- W2067412557 cites W2109748510 @default.
- W2067412557 cites W2112387144 @default.
- W2067412557 cites W2115148914 @default.
- W2067412557 cites W2117722694 @default.
- W2067412557 cites W2122199548 @default.
- W2067412557 cites W2126146297 @default.
- W2067412557 cites W2131288855 @default.
- W2067412557 cites W2144288821 @default.
- W2067412557 cites W2147443012 @default.
- W2067412557 cites W2149263899 @default.
- W2067412557 cites W2150981663 @default.
- W2067412557 cites W2155740137 @default.
- W2067412557 cites W2157959996 @default.
- W2067412557 cites W2160564267 @default.
- W2067412557 cites W2160830590 @default.
- W2067412557 cites W4234960494 @default.
- W2067412557 doi "https://doi.org/10.1021/jp908695g" @default.
- W2067412557 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/20050636" @default.
- W2067412557 hasPublicationYear "2010" @default.
- W2067412557 type Work @default.
- W2067412557 sameAs 2067412557 @default.
- W2067412557 citedByCount "58" @default.
- W2067412557 countsByYear W20674125572012 @default.
- W2067412557 countsByYear W20674125572013 @default.