|
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
|
|
