TY - JOUR T1 - CALCULATION OF ELECTROSTATIC FORCES AU - GUNNER, M. R. AU - ALEXOV, E. JO - Molecular Modeling and Dynamics of Bioinorganic Systems PY - 2012 PB - Springer Science \& Business Media VL - 41 SP - 361 EP - 361 ER - TY - JOUR T1 - Modeling the First Electron Transfer from QA to QB AU - Alexov, E. AU - Gunner, M. JO - Molecular Bioenergetics: Simulations of Electron, Proton, and Energy Transfer PY - 2004 PB - Amer Chemical Society IS - 883 SP - 93 EP - 93 ER - TY - CHAP T1 - Modeling the First Electron Transfer from QA to QB in Reaction Center Proteins from Rb. sphaeroides AU - Alexov, E. AU - Gunner, M. PY - 2004 ER - TY - JOUR T1 - Combining conformational flexibility and continuum electrostatics for calculating pKas in proteins AU - Georgescu, R. E. AU - Alexov, E. G. AU - Gunner, M. R. JO - Biophysical journal PY - 2002 PB - Cell Press VL - 83 IS - 4 SP - 1731 EP - 1748 ER - TY - CHAP T1 - Modeling the free energy chances due to mutations of residues with multi conformation continuum electrostatic (MCCE) method: Application to reaction center proteins AU - Alexov, E. AU - Baciou, L. AU - Schiffer, M. AU - Sebban, P. AU - Hanson, D. AU - Gunner, M. TI - BIOPHYSICAL JOURNAL PY - 2000 VL - 78 IS - 1 SP - 31A EP - 31A ER - TY - CHAP T1 - Calculating the role of the protein in proton-and electron-transfer reactions. AU - Gunner, M. AU - Alexov, E. TI - ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY PY - 2000 VL - 219 SP - U346 EP - U346 ER - TY - CHAP T1 - Reorganization of the QB pocket of photosynthetic reaction centers stabilizes ionization changes. AU - Gunner, M. AU - Alexov, E. TI - ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY PY - 2000 VL - 220 SP - U186 EP - U186 ER - TY - CHAP T1 - pK (a) calculations with conformational flexibility: the multi conformation continuum electrostatics procedure (MCCE) AU - Gunner, M. AU - Karpman, D. AU - Alexov, E. TI - Biophysical Journal PY - 2000 VL - 78 IS - 1 SP - 31A EP - 31A ER - TY - JOUR T1 - Modeling the effects of mutations on the free energy of the first electron transfer from QA-to QB in photosynthetic reaction centers AU - Alexov, E. AU - Miksovska, J. AU - Baciou, L. AU - Schiffer, M. AU - Hanson, D. AU - Sebban, P. AU - Gunner, M. JO - Biochemistry PY - 2000 PB - ACS Publications VL - 39 IS - 20 SP - 5940 EP - 5952 ER - TY - JOUR T1 - A pragmatic approach to structure based calculation of coupled proton and electron transfer in proteins AU - Gunner, M. AU - Alexov, E. JO - Biochimica et Biophysica Acta (BBA)-Bioenergetics PY - 2000 PB - Elsevier VL - 1458 IS - 1 SP - 63 EP - 87 ER - TY - CHAP T1 - Modeling the first electron transfer from QA to QB in reaction centers from the bacteria Rb. AU - Alexov, E. AU - Gunner, M. TI - Biophysical Journal PY - 1999 VL - 76 IS - 1 SP - A240 EP - A240 ER - TY - JOUR T1 - Calculated protein and proton motions coupled to electron transfer: electron transfer from QA-to QB in bacterial photosynthetic reaction centers AU - Alexov, E. AU - Gunner, M. JO - Biochemistry PY - 1999 PB - American Chemical Society VL - 38 IS - 26 SP - 8253 EP - 8270 ER - TY - CHAP T1 - Modeling motions in protiens that are coupled to electron tranfers. AU - Gunner, M. AU - Alexov, E. TI - ABSTRACTS OF PAPERS OF THE AMERICAN CHEMICAL SOCIETY PY - 1998 VL - 216 SP - U159 EP - U159 ER - TY - CHAP T1 - The Role of the Protein in Modulating Cofactor Electrochemistry in Proteins: The Calculation of Electrostatic Forces AU - Gunner, M. R. AU - Alexov, E. TI - Molecular Modeling and Dynamics of Bioinorganic Systems PY - 1997 PB - Springer, Dordrecht SP - 361 EP - 390 ER - TY - JOUR T1 - The importance of the protein in controlling the electrochemistry of heme metalloproteins: methods of calculation and analysis AU - Gunner, M. AU - Alexov, E. AU - Torres, E. AU - Lipovaca, S. JO - JBIC Journal of Biological Inorganic Chemistry PY - 1997 PB - Springer-Verlag VL - 2 IS - 1 SP - 126 EP - 134 ER - TY - JOUR T1 - Incorporating protein conformational flexibility into the calculation of pH-dependent protein properties AU - Alexov, E. AU - Gunner, M. JO - Biophysical journal PY - 1997 PB - Cell Press VL - 72 IS - 5 SP - 2075 EP - 2093 ER -