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