Role of protons in long timescale dynamics of phytochromes (C03)

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The structural and dynamical properties of the late intermediates of various phytochrome species will be investigated by means of classical all-atom molecular dynamics (MD) simulation combined with hybrid quantum-mechanical molecular mechanics calculations. In order to reach timescales beyond the ns-range the MD simulations will be performed in an accelerated mode. The ultimate goal of this project is to understand how protonation dynamics induces the large conformational rearrangement of the protein matrix activating the photoreceptor.