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Citing MCCE

Please reference Georgescu et. al (2002) and Alexov and Gunner (1997) in any publications that make use of the code (ref 1 and 2 below).

References:

MCCE Method:

  1. 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. [PDF]
  2. Alexov, E. and Gunner, M.R. (1997) Incorporating protein conformational flexibility into pH- titration calculations: Results on T4 Lysozyme. Biophys. J. 74, 2075-2093. [MEDLINE]

MCCE Applications:

  1. Gunner, M.R. and Alexov, E.. (2000) A pragmatic approach to structure based calculation of coupled proton and electron transfer in proteins. Biochim and Biophys. Acta. 1458, 63-87. [PDF]
  2. Hauser, K., Mao, J., Gunner, M.R.(2004) pH dependence of heme electrochemistry in cytochromes investigated by multiconformation continuum eletrostatisc calculations. Biopolymers 74, 51-54. [PDF]
  3. Mao, J., Hauser, K., Gunner, M.R. (2003) How cytochromes with different folds control heme redox potentials. Biochemistry 42, 9829-40. [PDF]
  4. Song, Y., Mao, J., Gunner, M.R. (2003) Calculation of proton transfers in Bacteriorhodopsin bR and M intermediates. Biochemistry 9875-88 [PDF]
  5. Zhu, Z.; Gunner, M. R. (2005) Energetics of Quinone-Dependent Electron and Proton Transfers in Rhodobacter sphaeroides Photosynthetic Reaction Centers, Biochemistry 44, 82-96. [PDF]