MCCE References

MCCE References

Basic MCCE references

  • Song Y., Gunner M.R. (2009). J. Comp. Chem epub Mar 2009
  • Georgescu R.E., Alexov E.G., Gunner M.R.(2002). Combining conformational flexibility and continuum electrostatics for calculating pKa's in proteins. Biophys J. 83, 1731-1748
  • Alexov, E. and Gunner, M.R. (1997) Incorporating protein conformational flexibility into pH- titration calculations: Results on T4 Lysozyme. Biophys. J. 74, 2075-2093

Current benchmark papers

Amino Acids
  • Song Y., Gunner M.R. (2009). J. Comp. Chem epub Mar 2009
Heme electrochemistry
  • Zheng Z, Gunner MR. (2009) Analysis of the electrochemistry of hemes with Ems spanning 800 mV. Proteins 75: 719-734.
  • Mao J., Hauser K., Gunner M.R. (2003) Multi-conformation continuum electrostatic analysis of heme electrochemistry in cytochromes with different structures. Biochemistry 42: 829-40
Ion (Cl) binding
  • Song Y, Gunner MR. (2009) Using multiconformation continuum electrostatics to compare chloride binding motifs in alpha-amylase, human serum albumin, and Omp32. J. Mol. Biol 387: 840-856

Quinone electrochemistry
  • Zhu, Z., Gunner, M.R. (2005) Energetics of Quinone-Dependent? Electron and Proton Transfers in Rhodobacter sphaeroides Photosynthetic Reaction Centers. Biochemistry 44: 82-96