# 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={J. Jiang and D. Abramavi{\vc}ius and Benjamin M. Bulheller and J. Hirst and S. Mukamel},
journal={The journal of physical chemistry. B},
year={2010},
volume={114 24},
pages={
8270-7
}
}```
• J. Jiang, +2 authors S. Mukamel
• Published 2010
• Chemistry, Medicine
• The journal of physical chemistry. B
• 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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