M. G. Khrenova, A. A. Nikiforov, N. N. Andrijchenko, V. A. Mironov, A. V. Nemukhin Mechanism of photoreaction in bacterial blue light photoreceptor BLUF by the results of metadynamics simulations Abstract Mechanism of chemical transformations in photoreceptor domains of blue light (BLUF) assumes isomerization of the glutamine side chain. The metadynamics method with the quantum mechanics – molecular mechanics (QM/MM) potentials is used to calculate free energy profiles of the isomerization of the tautomeric glutamine side chain in the BLUF domain of the bacterial protein AppA.Key words: BLUF, metadynamics, QM/MM.
Copyright (C) Chemistry Dept., Moscow State University, 2002 |
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