Identification of Residues Potentially Involved in Optical Shifts in the Water-Soluble Chlorophyll a-Binding Protein through Molecular Dynamics Simulations
Martina Mai,
Valter Zazubovich,
Rachael A. Mansbach
Abstract:Reversible light and thermally induced spectral shifts are universally observed in a wide variety of pigment−protein complexes at temperatures ranging from cryogenic to ambient. In this paper, we employed large-scale molecular dynamics (MD) simulations of a prototypical pigment−protein complex to better understand these shifts at a molecular scale. Although multiple mechanisms have been proposed over the years, no verification of these proposals via MD simulations has thus far been performed; our work represen… Show more
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