Vibrational analysis of a solvated green fluorescent protein chromophore |
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Authors: | Tadeusz Andruniów |
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Institution: | (1) Institute of Physical and Theoretical Chemistry, Wroclaw University of Technology, Wyb. Wyspianskiego 27, Wroclaw, 50-370, Poland |
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Abstract: | Resonance Raman (RR) spectra of green fluorescent protein (GFP) model chromophores in solution have been simulated with the
CASSCF/MM methodology. Although several reports on vibrational analysis of GFP model chromophores have been recently published,
the RR spectra were simulated for the first time in explicit solution with the inclusion of the counterion, as these effects are crucial for unambiguously reproducing the vibrational
band assignment in the anionic form of the GFP chromophore. This strategy allows for a one-to-one correspondence of the calculated
vibrational modes to the observed RR bands, concerning both the location and intensity pattern. In addition, these simulations
were complemented with total energy distribution calculations to aid in the unambiguous assignment of the measured spectra.
The current study helps to clarify some of the previous RR bands assignments as well as producing some new assignment for
the anionic form of GFP chromophore. The explicit solvent simulations and PCM-based calculations are compared to the measured spectra, and these results demonstrate that explicit solvent simulations provide better agreement with experiment, both in terms of vibrational frequencies and intensity distribution.
Figure
a Correlation of explicit hydration calculations (CASSCF/6-31G*/MM) for the HBI model chromophore and experimental RR data 21]; slope = 0.982, intercept = 27.210 and regression coefficient = 0.997. b Correlation of implicit PCM calculations (CASSCF/6-31G*) for the HBI model chromophore and experimental RR data 21], slope = 1.017, intercept = −48.838 and regression coefficient = 0.984 |
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Keywords: | GFP chromophore Resonance Raman Vibrational analysis CASSCF/MM |
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