Combined QM/MM study of the opsin shift in bacteriorhodopsin

  title={Combined QM/MM study of the opsin shift in bacteriorhodopsin},
  author={Ramkumar Rajamani and Jiali Gao},
  journal={Journal of computational chemistry},
  volume={23 1},
Combined quantum mechanical and molecular mechanical (QM/MM) calculations and molecular dynamics simulations of bacteriorhodopsin (bR) in the membrane matrix have been carried out to determine the factors that make significant contributions to the opsin shift. We found that both solvation and interactions with the protein significantly shifts the absorption maximum of the retinal protonated Schiff base, but the effects are much more pronounced in polar solvents such as methanol, acetonitrile… CONTINUE READING
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