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A. M. Kulakova, M. G. Khrenova, A. V. Nemukhin
Modeling of
spectra of the red fluorescent proteins mutants
Abstract
In this paper we
present the results of the description of red fluorescent proteins by the
combined quantum mechanics / molecular mechanics approach with a description of
the quantum-mechanical subsystem at the density functional based tight binding
(DFTB) level of theory. Based on the calculated vertical electronic transition
energies, it is concluded that this method is suitable for estimating
equilibrium geometry configurations, but it is not recommended to use it for the
subsequent estimation of the of electronic transition energies.
Key words:
fluorescent proteins, QM/MM, DFTB.
Copyright (C) Chemistry Dept., Moscow State University, 2002
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