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The photoreaction mechanism in the bacterial blue light receptor BLUF according to metadynamics modeling

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Moscow University Chemistry Bulletin Aims and scope

Abstract

The mechanism of chemical transformations in the blue light photoreceptor domains (BLUF) implies the isomerization of the glutamine side chain. The Helmholtz energy profiles for the side-chain isomerization of the tautomeric form of glutamine in the BLUF domain of the bacterial protein AppA were calculated using metadynamics and the potentials that were obtained using quantum mechanics-molecular mechanics approximation (QM/MM).

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Authors and Affiliations

  1. Department of Chemistry, Moscow State University, Moscow, 119991, Russia

    M. G. Khrenova, A. A. Nikiforov, N. N. Andrijchenko, V. A. Mironov & A. V. Nemukhin

Authors
  1. M. G. Khrenova
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  2. A. A. Nikiforov
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  3. N. N. Andrijchenko
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  4. V. A. Mironov
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  5. A. V. Nemukhin
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Corresponding author

Correspondence to M. G. Khrenova.

Additional information

Original Russian Text © M.G. Khrenova, A.A. Nikiforov, N.N. Andrijchenko, V.A. Mironov, A.V. Nemukhin, 2014, published in Vestnik Moskovskogo Universiteta. Khimiya, 2014, No. 4, pp. 195–198.

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Khrenova, M.G., Nikiforov, A.A., Andrijchenko, N.N. et al. The photoreaction mechanism in the bacterial blue light receptor BLUF according to metadynamics modeling. Moscow Univ. Chem. Bull. 69, 149–151 (2014). https://doi.org/10.3103/S0027131414040038

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  • DOI: https://doi.org/10.3103/S0027131414040038

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