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- W2117221276 abstract "The importance of the nonelectrostatic component of the embedding potential is investigated by comparing the complexation induced shifts of the iso-g obtained in embedding calculations to its supermolecular counterparts. The analyses are made in view of such multilevel simulations, for which supermolecular strategy is either impractical or impossible, such as the planned simulations for the whole enzyme ferredoxin oxidoreductase. For the biliverdin radical surrounded by a few amino acids, it is shown that the embedding potential comprising only Coulomb terms fails to reproduce even qualitatively the shifts evaluated from supermolecular calculations. The nonelectrostatic component of the exact embedding potential is a bifunctional of two electron densities [Wesolowski and Warshel, J. Phys. Chem. 1993, 97, 8050; Wesolowski, Phys. Rev. A 2008, 77, 012504]. Therefore we analyze in detail both the quality of the approximant for the bifunctional and the importance of the choice of the electron densities at which it is evaluated in practical calculations." @default.
- W2117221276 created "2016-06-24" @default.
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- W2117221276 date "2010-12-07" @default.
- W2117221276 modified "2023-09-27" @default.
- W2117221276 title "The Importance of Going beyond Coulombic Potential in Embedding Calculations for Molecular Properties: The Case of Iso-G for Biliverdin in Protein-Like Environment" @default.
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- W2117221276 doi "https://doi.org/10.1021/ct100415h" @default.
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