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- W4308197800 endingPage "13514" @default.
- W4308197800 startingPage "13514" @default.
- W4308197800 abstract "Quantum mechanical (QM) calculations at the level of density-functional tight-binding are applied to a protein–DNA complex (PDB: 2o8b) consisting of 3763 atoms, averaging 100 snapshots from molecular dynamics simulations. A detailed comparison of QM and force field (Amber) results is presented. It is shown that, when solvent screening is taken into account, the contributions of the backbones are small, and the binding of nucleotides in the double helix is governed by the base–base interactions. On the other hand, the backbones can make a substantial contribution to the binding of amino acid residues to nucleotides and other residues. The effect of charge transfer on the interactions is also analyzed, revealing that the actual charge of nucleotides and amino acid residues can differ by as much as 6 and 8% from the formal integer charge, respectively. The effect of interactions on topological models (protein -residue networks) is elucidated." @default.
- W4308197800 created "2022-11-09" @default.
- W4308197800 creator A5022753285 @default.
- W4308197800 creator A5085197389 @default.
- W4308197800 date "2022-11-04" @default.
- W4308197800 modified "2023-10-09" @default.
- W4308197800 title "The Importance of Charge Transfer and Solvent Screening in the Interactions of Backbones and Functional Groups in Amino Acid Residues and Nucleotides" @default.
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