Ultraviolet spectroscopy of protein backbone transitions in aqueous solution: combined QM and MM simulations.

@article{Jiang2010UltravioletSO,
  title={Ultraviolet spectroscopy of protein backbone transitions in aqueous solution: combined QM and MM simulations.},
  author={Jun Kun Jiang and Darius Abramavicius and Benjamin M. Bulheller and Jonathan D. Hirst and Shaul Mukamel},
  journal={The journal of physical chemistry. B},
  year={2010},
  volume={114 24},
  pages={
          8270-7
        }
}
A generalized approach combining quantum mechanics (QM) and molecular mechanics (MM) calculations is developed to simulate the n --> pi* and pi --> pi* backbone transitions of proteins in aqueous solution. These transitions, which occur in the ultraviolet (UV) at 180-220 nm, provide a sensitive probe for secondary structures. The excitation Hamiltonian is constructed using high-level electronic structure calculations of N-methylacetamide (NMA). Its electrostatic fluctuations are modeled using a… CONTINUE READING
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