Ph.D., University of Pennsylvania

Molecular Biophysics and Biochemistry

Electron transfer & proton transfer reactions. Evaluating when and where electrostatic interactions are important in proteins.

Amin M, Vogt L, Vassiliev S, Rivalta I, Sultan MM, Bruce D, Brudvig GW, Batista VS, Gunner MR. (2013) Electrostatic effects on proton coupled electron transfer in oxomanganese complexes inspired by the oxygen-evolving complex of photosystem II. J. Phys. Chem. 117: 6217-26. doi: 10.1021/jp403321b

Gunner MR, Amin M, Zhu X, Lu J. (2013) Molcular mechanisms for generating transmembrane proton gradients. Biochim. Biophys. Acta 1827: 892-913.doi: 10.1016/j.bbabio.2013.03.001

Nielsen JE, Gunner MR, García-Moreno BE. (2011) The pKa Cooperative: a collaborative effort to advance structure-based calculations of pKa values and electrostatic effects in proteins. Proteins 79:3249-3259. doi: 10.1002/prot.23194

Gunner, MR, Zhu, X., Klein, MC (2011) MCCE analysis of the pKas of introduced buried acids and bases in staphylococcal nuclease. Proteins 79: 3306-3309. doi: 10.1002/prot.23124

Madeo J, Mihajlovic M, Lazaridis T, Gunner MR. (2011) Slow dissociation of a charged ligand: analysis of the primary quinone Q(A) site of photosynthetic bacterial reaction centers. J Am Chem Soc. 133:17375-85. doi: 10.1021/ja205811f.

Mielke SP, Kiang NY, Blankenship RE, Gunner MR, Mauzerall D. (2011) Efficiency of photosynthesis in a Chl d-utilizing cyanobacterium is comparable to or higher than that in Chl a-utilizing oxygenic species. Biochim Biophys Acta. 2011 Sep;1807(9):1231-6. doi: 10.1016/j.bbabio.2011.06.007

Rivalta I, Amin M, Luber S, Vassiliev S, Pokhrel R, Umena Y, Kawakami K, Shen JR, Kamiya N, Bruce D, Brudvig GW, Gunner MR, Batista VS.(2011) Structural-functional role of chloride in photosystem II. Biochemistry. 2011 Jul 26;50(29):6312-5. doi: 10.1021/bi200685w

Blankenship RE, Tiede DM, Barber J, Brudvig GW, Fleming G, Ghirardi M, Gunner MR, Junge W, Kramer DM, Melis A, Moore TA, Moser CC, Nocera DG, Nozik AJ, Ort DR, Parson WW, Prince RC, Sayre RT. (2011) Comparing photosynthetic and photovoltaic efficiencies and recognizing the potential for improvement. Science. 2011 May 13;332(6031):805-9. doi: 10.1126/science.1200165

Zhang J, Gunner MR. (2010) Multiconformation continuum electrostatics analysis of the effects of a buried Asp introduced near heme a in Rhodobacter sphaeroides cytochrome c oxidase. Biochemistry. 2010 Sep 21;49(37):8043-52. doi: 10.1021/bi100663u.

Zheng Z, Dutton PL, Gunner MR. (2010) The measured and calculated affinity of methyl- and methoxy-substituted benzoquinones for the Q(A) site of bacterial reaction centers.Proteins. 2010 Sep;78(12):2638-54. doi: 10.1002/prot.22779

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. pdf

Song Y, Mao J, Gunner MR. (2009) MCCE2: Improving protein pK(a) calculations with extensive side chain rotamer sampling. J. Comp. Chem. pdf

Zheng Z, Gunner MR. (2009) Analysis of the electrochemistry of hemes with Ems spanning 800 mV. Proteins 75: 719-734. pdf

Gunner MR, Madeo J, Zhu Z. (2008) Modification of quinone electrochemistry by the proteins in the biological electron transfer chains: examples from photosynthetic reaction centers. J. Bioenerg. Biomembr. 40:509-519. pdb

Fufezan C, Zhang J, Gunner MR. (2008) Ligand preference and orientation in b- and c-type heme-binding proteins. Proteins 73: 690-704. pdf

Gunner, M.R., Mao, J., Song, Y., Kim, J. (2006) Factors influencing the energetics of electron and proton transfers in proteins. What can be learned from calculations., Biochem. Biophysica Acta 1757: 942-968. pdf

Song, Y., Michonova-Alexova, E., and Gunner, M. R. (2006) Calculated proton uptake on anaerobic reduction of cytochrome c oxidase: Is the reaction electroneutral?, Biochemistry 45, 7959-7975.pdf

Song, Y., Mao, J., and Gunner, M. R. (2006) Electrostatic environment of hemes in proteins: pKas of hydroxyl ligands, Biochemistry 45, 7949-7958.pdf

Kim, J., Mao, J., Gunner, M.R. (2005) Are acidic and basic groups in buried proteins predicted to be ionized? J.Mol. Biol. 348: 1283-1298. pdf

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