Theoretical investigations of the dissociation of charged protein complexes in the gas phase.

@article{Wanasundara2007TheoreticalIO,
  title={Theoretical investigations of the dissociation of charged protein complexes in the gas phase.},
  author={Surajith N Wanasundara and Mark Thachuk},
  journal={Journal of the American Society for Mass Spectrometry},
  year={2007},
  volume={18 12},
  pages={
          2242-53
        }
}
A series of calculations, varying from simple electrostatic to more detailed semi-empirical based molecular dynamics ones, were carried out on charged gas phase ions of the cytochrome c(') dimer. The energetics of differing charge states, charge partitionings, and charge configurations were examined in both the low and high charge regimes. As well, preliminary free energy calculations of dissociation barriers are presented. It is shown that one must always consider distributions of charge… CONTINUE READING
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