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- W1888286354 abstract "Studies on the structure, states, and reactivity of excess electrons (EEs) in biological media are of great significance. Although there is information about EE interaction with desolvated biological molecules, solution effects are hardly explored. In this work, we present an ab initio molecular dynamics simulation study on the interaction and reactivity of an EE with glycine in solution. Our simulations reveal two striking results. Firstly, a pre-solvated EE partially localizes on the negatively charged -COO(-) group of the zwitterionic glycine and the remaining part delocalizes over solvent water molecules, forming an anion-centered quasi-localized structure, due to relative alignment of the lowest unoccupied molecular orbital energy levels of potential sites for EE residence in the aqueous solution. Secondly, after a period of anion-centered localization of an EE, the zwitterionic glycine is induced to spontaneously fragment through the cleavage of the N-Cα bond, losing ammonia (deamination), and leaving a ˙CH2-COO(-) anion radical, in good agreement with experimental observations. Introduction of the same groups (-COO(-) or -NH3(+)) in the side chain (taking lysine and aspartic acid as examples) can affect EE localization, with the fragmentation of the backbone part of these amino acids dependent on the properties of the side chain groups. These findings provide insights into EE interaction mechanisms with the backbone parts of amino acids and low energy EE induced fragmentation of amino acids and even peptides and proteins." @default.
- W1888286354 created "2016-06-24" @default.
- W1888286354 creator A5004721352 @default.
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- W1888286354 creator A5039508486 @default.
- W1888286354 creator A5040519223 @default.
- W1888286354 creator A5041659046 @default.
- W1888286354 date "2015-01-01" @default.
- W1888286354 modified "2023-10-17" @default.
- W1888286354 title "Excess electron reactivity in amino acid aqueous solution revealed by ab initio molecular dynamics simulation: anion-centered localization and anion-relayed electron transfer dissociation" @default.
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- W1888286354 doi "https://doi.org/10.1039/c5cp03720d" @default.
- W1888286354 hasPubMedId "https://pubmed.ncbi.nlm.nih.gov/26399512" @default.
- W1888286354 hasPublicationYear "2015" @default.
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