FRINK Linked Data Fragments server

Matches in SemOpenAlex for { <https://semopenalex.org/work/W3082305718> ?p ?o ?g. }

• W3082305718 endingPage "22661" @default.
• W3082305718 startingPage "22645" @default.
• W3082305718 abstract "Vibrational analysis in solution and the theoretical determination of infrared and Raman spectra are of key importance in many fields of chemical interest. Vibrational band dynamics of molecules and their sensitivity to the environment can also be captured by these spectroscopies in their time dependent version. However, it is often difficult to provide an interpretation of the experimental data at the molecular scale, such as molecular mechanisms or the processes hidden behind them. In this work, we present a theoretical-computational protocol based on ab initio molecular dynamics simulations and a combination of normal-like (generalized) mode analysis of solute-solvent clusters with a wavelet transform, for the first time. The case study is the vibrational dynamics of N-methyl-acetamide (NMA) in water solution, a well-known model of hydration of peptides and proteins. Amide modes are typical bands of peptide and protein backbone, and their couplings with the environment are very challenging in terms of the accurate prediction of solvent induced intensity and frequency shifts. The contribution of water molecules surrounding NMA to the composition of generalized and time resolved modes is introduced in our vibrational analysis, showing unequivocally its influence on the amide mode spectra. It is also shown that such mode compositions need the inclusion of the first shell solvent molecules to be accurately described. The wavelet analysis is proven to be strongly recommended to follow the time evolution of the spectra, and to capture vibrational band couplings and frequency shifts over time, preserving at the same time a well-balanced time-frequency resolution. This peculiar feature also allows one to perform a combined structural-vibrational analysis, where the different strengths of hydrogen bond interactions can quantitatively affect the amide bands over time at finite temperature. The proposed method allows for the direct connection between vibrational modes and local structural changes, providing a link from the spectroscopic observable to the structure, in this case the peptide backbone, and its hydration layouts." @default.
• W3082305718 created "2020-09-08" @default.
• W3082305718 creator A5018498770 @default.
• W3082305718 creator A5030929196 @default.
• W3082305718 creator A5082554755 @default.
• W3082305718 date "2020-01-01" @default.
• W3082305718 modified "2023-10-13" @default.
• W3082305718 title "Multiresolution continuous wavelet transform for studying coupled solute–solvent vibrations <i>via ab initio</i> molecular dynamics" @default.
• W3082305718 cites W106058389 @default.
• W3082305718 cites W1486816649 @default.
• W3082305718 cites W1509775050 @default.
• W3082305718 cites W1965787962 @default.
• W3082305718 cites W1968344479 @default.
• W3082305718 cites W1970352604 @default.
• W3082305718 cites W1972476880 @default.
• W3082305718 cites W1972573266 @default.
• W3082305718 cites W1976005084 @default.
• W3082305718 cites W1976499671 @default.
• W3082305718 cites W1976960884 @default.
• W3082305718 cites W1978080449 @default.
• W3082305718 cites W1978371714 @default.
• W3082305718 cites W1979828172 @default.
• W3082305718 cites W1981335939 @default.
• W3082305718 cites W1987797113 @default.
• W3082305718 cites W1990866743 @default.
• W3082305718 cites W1991142288 @default.
• W3082305718 cites W1991497456 @default.
• W3082305718 cites W1992239480 @default.
• W3082305718 cites W1993033824 @default.
• W3082305718 cites W1994972108 @default.
• W3082305718 cites W1995042715 @default.
• W3082305718 cites W1996021349 @default.
• W3082305718 cites W1997163597 @default.
• W3082305718 cites W1999526329 @default.
• W3082305718 cites W1999906506 @default.
• W3082305718 cites W2004305990 @default.
• W3082305718 cites W2005739967 @default.
• W3082305718 cites W2007700073 @default.
• W3082305718 cites W2015325351 @default.
• W3082305718 cites W2015394407 @default.
• W3082305718 cites W2015467449 @default.
• W3082305718 cites W2017990073 @default.
• W3082305718 cites W2020614632 @default.
• W3082305718 cites W2021833073 @default.
• W3082305718 cites W2025520081 @default.
• W3082305718 cites W2025869913 @default.
• W3082305718 cites W2028174310 @default.
• W3082305718 cites W2032360408 @default.
• W3082305718 cites W2033076804 @default.
• W3082305718 cites W2033350048 @default.
• W3082305718 cites W2034139177 @default.
• W3082305718 cites W2034587418 @default.
• W3082305718 cites W2036644548 @default.
• W3082305718 cites W2036680166 @default.
• W3082305718 cites W2039343516 @default.
• W3082305718 cites W2039559098 @default.
• W3082305718 cites W2042998938 @default.
• W3082305718 cites W2043249653 @default.
• W3082305718 cites W2045654358 @default.
• W3082305718 cites W2045773045 @default.
• W3082305718 cites W2046635332 @default.
• W3082305718 cites W2047280630 @default.
• W3082305718 cites W2048541862 @default.
• W3082305718 cites W2052367774 @default.
• W3082305718 cites W2055563809 @default.
• W3082305718 cites W2056053611 @default.
• W3082305718 cites W2056913718 @default.
• W3082305718 cites W2057344714 @default.
• W3082305718 cites W2058174854 @default.
• W3082305718 cites W2058848030 @default.
• W3082305718 cites W2063411142 @default.
• W3082305718 cites W2063615912 @default.
• W3082305718 cites W2064605807 @default.
• W3082305718 cites W2065562231 @default.
• W3082305718 cites W2065572820 @default.
• W3082305718 cites W2065969067 @default.
• W3082305718 cites W2066861136 @default.
• W3082305718 cites W2068783998 @default.
• W3082305718 cites W2070929047 @default.
• W3082305718 cites W2071062622 @default.
• W3082305718 cites W2072763333 @default.
• W3082305718 cites W2080053067 @default.
• W3082305718 cites W2082364038 @default.
• W3082305718 cites W2088183887 @default.
• W3082305718 cites W2089608829 @default.
• W3082305718 cites W2092112392 @default.
• W3082305718 cites W2092235746 @default.
• W3082305718 cites W2093151204 @default.
• W3082305718 cites W2095055262 @default.
• W3082305718 cites W2095070444 @default.
• W3082305718 cites W2095474273 @default.
• W3082305718 cites W2096684483 @default.
• W3082305718 cites W2118691572 @default.
• W3082305718 cites W2119512491 @default.
• W3082305718 cites W2127233347 @default.
• W3082305718 cites W2132589721 @default.
• W3082305718 cites W2133166829 @default.
• W3082305718 cites W2133798182 @default.

• next