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- W2971269126 endingPage "5416" @default.
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- W2971269126 abstract "Based on induced solvent charges, a new model of solvent screening is developed in the framework of the fragment molecular orbital combined with the polarizable continuum model. The developed model is applied to analyze interactions in a prototypical zwitterionic system, sodium chloride in water, and it is shown that the large underestimation of the interaction in the original solvent screening based on local charges is successfully corrected. The model is also applied to a complex of the Trp-cage (PDB: 1L2Y) miniprotein with an anionic ligand, and the physical factors determined protein–ligand binding in solution are unraveled." @default.
- W2971269126 created "2019-09-05" @default.
- W2971269126 creator A5022753285 @default.
- W2971269126 date "2019-08-28" @default.
- W2971269126 modified "2023-10-03" @default.
- W2971269126 title "Solvent Screening in Zwitterions Analyzed with the Fragment Molecular Orbital Method" @default.
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- W2971269126 doi "https://doi.org/10.1021/acs.jctc.9b00715" @default.
- W2971269126 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/31461277" @default.
- W2971269126 hasPublicationYear "2019" @default.
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