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Fragment Orbital Based Description of Charge Transfer in Peptides Including Backbone Orbitals

Heck, A. ; Woiczikowski, P. ; Kubar, T. ; Welke, K. ; Niehaus, Thomas A. ; Giese, B. ; Skourtis, S. ; Elstner, M.



Abstract

Charge transfer in peptides and proteins can occur on different pathways, depending on the energetic landscape as well as the coupling between the involved orbitals. Since details of the mechanism and pathways are difficult to access experimentally, different modeling strategies have been successfully applied to study these processes in the past. These can be based on a simple empirical pathway ...

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