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- W3204163924 startingPage "5774" @default.
- W3204163924 abstract "The dielectric spectra of complex biomolecules reflect the molecular heterogeneity of the proteins and are particularly important for the calculations of electrostatic (Coulomb) and electrodynamic (van der Waals) interactions in protein physics. The dielectric response of the proteins can be decomposed into different components depending on the size, structure, composition, locality, and environment of the protein in general. We present a new robust simulation method anchored in rigorous ab initio quantum mechanical calculations of explicit atomistic models, without any indeterminate parameters to compute and gain insight into the dielectric spectra of small proteins under different conditions. We implement this methodology to a polypeptide RGD-4C (1FUV) in different environments, and the SD1 domain in the spike protein of SARS-COV-2. Two peaks at 5.2-5.7 eV and 14.4-15.2 eV in the dielectric absorption spectra are observed for 1FUV and SD1 in vacuum as well as in their solvated and salted models." @default.
- W3204163924 created "2021-10-11" @default.
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- W3204163924 date "2021-10-02" @default.
- W3204163924 modified "2023-10-18" @default.
- W3204163924 title "First-Principles Simulation of Dielectric Function in Biomolecules" @default.
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- W3204163924 doi "https://doi.org/10.3390/ma14195774" @default.
- W3204163924 hasPubMedCentralId "https://www.ncbi.nlm.nih.gov/pmc/articles/8510404" @default.
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- W3204163924 hasPublicationYear "2021" @default.
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