Tracing the Pathways of Waters and Protons in Photosystem II and Cytochrome c Kaur, D.; Cai, X.; Khaniya, U.; Zhang, Y.; Mao, J.; Mandal, M.; Gunner, M.R.Oxidase. Inorganics 20197, 14.

Relative stability of the S2 isomers of the oxygen evolving complex of photosystem II. Kaur D, Szejgis W, Mao J, Amin M, Reiss KM, Askerka M, Cai X, Khaniya U, Zhang Y, Brudvig GW, Batista VS, Gunner MR. Photosynth Res. 2019 Apr 2. doi:10.1007/s11120-019-00637-6.

Network analysis of a proposed exit pathway for protons to the P-side of cytochrome c oxidase.Cai X, Haider K, Lu J, Radic S, Son CY, Cui Q, Gunner MR. Biochim Biophys Acta Bioenerg. (2018) S0005-2728(18)30125-7. doi:10.1016/j.bbabio.2018.05.010.

Characterization of ammonia binding to the second coordination shell of the oxygen-evolving complex of photosystem II. Mandal M, Askerka M, Banerjee G, Amin M, Brudvig GW, Batista VS, Gunner MR. Dalton Trans. (2017) 46:16089-16095. doi: 10.1039/c7dt03901h.

X-ray Free Electron Laser Radiation Damage through the S-State Cycle of the Oxygen-Evolving Complex of Photosystem II. Amin M, Askerka M, Batista VS, Brudvig GW, Gunner MR. J Phys Chem B. (2017); 121: 9382-9388. doi:10.1021/acs.jpcb.7b08371.

Two Cl ions and a Glu Compete for a helix cage in the CLC proton/Cl-Antiporter.  Chenal C and Gunner MR. Biophys J (2017), 113, 1025-1036. doi: 10.1016/j.bpj.2017.07.025.

L-2-hydroxyglutarate production arises from non-canonical enzyme function at acidic pH. Intlekofer A, Wang B, Liu H., Shah H., Carmona-Fontaine C., Rustenburg A.S., Salah S., Gunner M.R., Chodera, J.D., Cross, J.R., and Thompson, C.B. Nature Chemical Biology, 2017 May;13(5):494-500.

Unraveling the mechanism of proton translocation in the extracellular half-channel of bacteriorhodopsin. Ge X, Gunner MR. Proteins (2016), 84, 639-54. doi: 10.1002/prot.25013

The design features cells use to build their transmembrane proton gradient. Gunner, M.R. and Koder, R. (2016) Physical Biology. Phys Biol. 2017 Feb 7;14(1):013001. doi: 10.1088/1478-3975/14/1/013001.

Continuum electrostatics approaches to calculating pKas and Ems in proteins.  Gunner MR, Baker NA. Methods Enzymol (2016), 578, 1-20. doi: 10.1016/bs.mie.2016.05.052.

Proton-coupled electron transfer during the S-state transitions of the oxygen-evolving complex of photosystem II. Muhamed Amin, Serguei Vassiliev, Leslie Vogt, Gary W. Brudvig, Doug Bruceand M. R. Gunner J. Phys Chem B 2015 DOI: 10.1021/jp510948e.

Halorhodopsin pumps Cl- and bacteriorhodopsin pumps protons by a common mechanism that uses conserved electrostatic interactions. Song Y, Gunner MR. Proc Natl Acad Sci U S A. 2014; DOI: 10.1073/pnas.1411119111.

Characterizing the proton loading site in cytochrome c oxidase. (2014)Lu, J, Gunner, MR. Proc. Natl. Acad. Sci. USA111(34):12414-9. doi: 10.1073/pnas.1407187111. 

Changing hydration level in an internal cavity modulates the proton affinity of a key glutamate in cytochrome c oxidase. (2013) Goyal P, Lu J, Yang S, Gunner MR, Cui Q. Proc Natl Acad Sci USA 110: 18,886-91.  doi: 10.1073/pnas.1313908110

Electrostatic effects on proton-coupled electron transfer in oxomanganes complexes inspired by the oxygen-evolving complex of photosystem II (2013) Muhamed Amin, Leslie Vogt, Serguei Vassiliev, Ivan Rivalta, Muneeb Sultan, Doug Bruce, Gary W. Brudvig, Victor S. Batista, and M. R. Gunner J Phys Chem B. 117:6217-26. doi: 10.1021/jp403321b .

Molecular mechanisms for generating transmembrane proton gradients. (2013) MR Gunner, Muhamed Amin, Xuyu Zhu, Jianxun Lu. Biochim Biophys Acta 827:892-913. doi: 10.1016/j.bbabio.2013.03.001

Xinyu Zhang and M. R. Gunner (2014), Affinity and function of non-native quinones at the Q­B site of bacterial photosynthetic reaction centers. Photosynth Res 120(1-2):181-96. doi: 10.1007/s11120-013-9850-1. Lu, J, Gunner, MR.

Nielsen, J.E., Gunner, M.R. and Garcia-Moreno E. B. (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, M.R. Zhu, X., and Klein, M.C. (2011) MCCE analysis of the pKas of introduced buried acids and bases in staphylococcal nuclease. Proteins 79, 3306-3319. doi: 10.1002/prot.23124

Madeo, J., Mihajlovic, M., Lazaridis, T. and Gunner, M.R. (2011) Slow dissociation of a charge ligand: Analysis of the primary quinone Q­A sit of photosynthetic bacterial reaction centers.  J. Am. Chem. Soc.  133, 17,375-17,385. doi: 10.1021/ja205811f.

Mielke, S.P., Kiang, N.Y., Blankenship, R.E., Gunner, M.R., and Mauzerall, D. (2011) Efficiency of photosynthesis in a Chl d-utilizing cyanobacterium is comparable to or higher than that in a Chl a-utilizing oxygenic species.

Rivalta, I., Amin, M., Luber, S., Vassilev, S., Pokhrel, R. Umena, Y., Kawakami, K., Shen, J.R., Kamiya, N., Bruce, D., Brudvig, G.W., Gunner, M.R., and Batista, V.S. (2011) Structural-functional role of chloride in Photosystem II.  Biochemistry 50, 6312-6315.  doi: 10.1021/bi200685w.