The unique properties of green fluorescent protein (GFP) have been harnessed in a variety of bioimaging techniques, revolutionizing many areas of the life sciences. Computational studies of FPs and their chromophores that provide qualitative insights into mechanistic details of their photocycle and the structural basis for their optical properties will be discussed. Specifically, recent results on electron-donating ability and redox properties of FPs will be presented. Methodological aspects, such as ab initio approaches to electronically excited, ionized, charge-transfer-to-solvent, and meta-stable states of biomolecules, will also be discussed.

Quantum chemistry behind bioimaging: Insights from ab initio studies of fluorescent proteins and their chromophores

244th National Meeting (2012)

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