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Computational Biophysics and Bioinformatics

Professor Emil Alexov Group

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Journal Articles by M. R. Gunner

M. R. GUNNER and E. ALEXOV
CALCULATION OF ELECTROSTATIC FORCES
Molecular Modeling and Dynamics of Bioinorganic Systems, 41, 361, 2012
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E. Alexov and M. Gunner
Modeling the First Electron Transfer from QA to QB
Molecular Bioenergetics: Simulations of Electron, Proton, and Energy Transfer, 93, 2004
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R. E. Georgescu, E. G. Alexov, and M. R. Gunner
Combining conformational flexibility and continuum electrostatics for calculating pKas in proteins
Biophysical journal, 83(4), 1731-1748, 2002
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E. Alexov, J. Miksovska, L. Baciou, M. Schiffer, D. Hanson, P. Sebban, and M. Gunner
Modeling the effects of mutations on the free energy of the first electron transfer from QA-to QB in photosynthetic reaction centers
Biochemistry, 39(20), 5940-5952, 2000
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M. Gunner and E. Alexov
A pragmatic approach to structure based calculation of coupled proton and electron transfer in proteins
Biochimica et Biophysica Acta (BBA)-Bioenergetics, 1458(1), 63-87, 2000
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E. Alexov and M. Gunner
Calculated protein and proton motions coupled to electron transfer: electron transfer from QA-to QB in bacterial photosynthetic reaction centers
Biochemistry, 38(26), 8253-8270, 1999
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M. Gunner, E. Alexov, E. Torres, and S. Lipovaca
The importance of the protein in controlling the electrochemistry of heme metalloproteins: methods of calculation and analysis
JBIC Journal of Biological Inorganic Chemistry, 2(1), 126-134, 1997
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E. Alexov and M. Gunner
Incorporating protein conformational flexibility into the calculation of pH-dependent protein properties
Biophysical journal, 72(5), 2075-2093, 1997
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Conference Papers

E. Alexov and M. Gunner
Modeling the First Electron Transfer from QA to QB in Reaction Center Proteins from Rb. sphaeroides
2004
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E. Alexov, L. Baciou, M. Schiffer, P. Sebban, D. Hanson, and M. Gunner
Modeling the free energy chances due to mutations of residues with multi conformation continuum electrostatic (MCCE) method: Application to reaction center proteins
BIOPHYSICAL JOURNAL, 2000
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M. Gunner and E. Alexov
Calculating the role of the protein in proton-and electron-transfer reactions.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2000
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M. Gunner and E. Alexov
Reorganization of the QB pocket of photosynthetic reaction centers stabilizes ionization changes.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 2000
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M. Gunner, D. Karpman, and E. Alexov
pK (a) calculations with conformational flexibility: the multi conformation continuum electrostatics procedure (MCCE)
Biophysical Journal, 2000
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E. Alexov and M. Gunner
Modeling the first electron transfer from QA to QB in reaction centers from the bacteria Rb.
Biophysical Journal, 1999
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M. Gunner and E. Alexov
Modeling motions in protiens that are coupled to electron tranfers.
ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY, 1998
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M. R. Gunner and E. Alexov
The Role of the Protein in Modulating Cofactor Electrochemistry in Proteins: The Calculation of Electrostatic Forces
Molecular Modeling and Dynamics of Bioinorganic Systems, Springer, Dordrecht, 1997
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