Computational modeling of charge transfer in nucleobase-aromatic amino acid complexes

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The present thesis models nucleobase-amino acid charge transfer reactions, which can serve as base for future computational investigations of charge transfer processes in DNA-protein systems. Guanine and adenine charge transfer reactions with aromatic amino acids (histidine, phenylalanine, tryptophan, and tyrosine) have been studied. Both pi-stacked and T-shaped nucleobase-aromatic amino acid interactions have been found to produce fast charge transfer rates. Most of the aromatic amino acids are able to extract charges from DNA. Special attention has been paid to tryptophan because its redox properties. Tryptophan is the best aromatic amino acid to extract cationic charges from guanine and adenine.The studied interactions have been shown to be extremely sensitive to conformational fluctuations. ​
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