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Items: 1 to 50 of 63

1.

Thermodynamics of the S2-to-S3 state transition of the oxygen-evolving complex of photosystem II.

Amin M, Kaur D, Yang KR, Wang J, Mohamed Z, Brudvig GW, Gunner MR, Batista V.

Phys Chem Chem Phys. 2019 Oct 7;21(37):20840-20848. doi: 10.1039/c9cp02308a. Epub 2019 Sep 13.

PMID:
31517382
2.

Photosystem II oxygen-evolving complex photoassembly displays an inverse H/D solvent isotope effect under chloride-limiting conditions.

Vinyard DJ, Badshah SL, Riggio MR, Kaur D, Fanguy AR, Gunner MR.

Proc Natl Acad Sci U S A. 2019 Sep 17;116(38):18917-18922. doi: 10.1073/pnas.1910231116. Epub 2019 Sep 4.

3.

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 Sep;141(3):331-341. doi: 10.1007/s11120-019-00637-6. Epub 2019 Apr 2.

PMID:
30941614
4.

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 May 18. pii: S0005-2728(18)30125-7. doi: 10.1016/j.bbabio.2018.05.010. [Epub ahead of print]

5.

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 Nov 28;46(46):16089-16095. doi: 10.1039/c7dt03901h.

PMID:
29120469
6.

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 Oct 12;121(40):9382-9388. doi: 10.1021/acs.jpcb.7b08371. Epub 2017 Sep 28.

PMID:
28915048
7.

Two Cl Ions and a Glu Compete for a Helix Cage in the CLC Proton/Cl- Antiporter.

Chenal C, Gunner MR.

Biophys J. 2017 Sep 5;113(5):1025-1036. doi: 10.1016/j.bpj.2017.07.025.

8.

L-2-Hydroxyglutarate production arises from noncanonical enzyme function at acidic pH.

Intlekofer AM, Wang B, Liu H, Shah H, Carmona-Fontaine C, Rustenburg AS, Salah S, Gunner MR, Chodera JD, Cross JR, Thompson CB.

Nat Chem Biol. 2017 May;13(5):494-500. doi: 10.1038/nchembio.2307. Epub 2017 Mar 6.

9.

The design features cells use to build their transmembrane proton gradient.

Gunner MR, Koder R.

Phys Biol. 2017 Feb 7;14(1):013001. doi: 10.1088/1478-3975/14/1/013001.

PMID:
28169227
10.

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. Epub 2016 Jun 20. Review.

11.

Unraveling the mechanism of proton translocation in the extracellular half-channel of bacteriorhodopsin.

Ge X, Gunner MR.

Proteins. 2016 May;84(5):639-54. doi: 10.1002/prot.25013. Epub 2016 Mar 6.

PMID:
26868676
12.

Proton-Coupled Electron Transfer During the S-State Transitions of the Oxygen-Evolving Complex of Photosystem II.

Amin M, Vogt L, Szejgis W, Vassiliev S, Brudvig GW, Bruce D, Gunner MR.

J Phys Chem B. 2015 Jun 18;119(24):7366-77. doi: 10.1021/jp510948e. Epub 2015 Jan 26.

PMID:
25575266
13.

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 Nov 18;111(46):16377-82. doi: 10.1073/pnas.1411119111. Epub 2014 Oct 31.

14.

Characterizing the proton loading site in cytochrome c oxidase.

Lu J, Gunner MR.

Proc Natl Acad Sci U S A. 2014 Aug 26;111(34):12414-9. doi: 10.1073/pnas.1407187111. Epub 2014 Aug 11.

15.

Changing hydration level in an internal cavity modulates the proton affinity of a key glutamate in cytochrome c oxidase.

Goyal P, Lu J, Yang S, Gunner MR, Cui Q.

Proc Natl Acad Sci U S A. 2013 Nov 19;110(47):18886-91. doi: 10.1073/pnas.1313908110. Epub 2013 Nov 6.

16.

Affinity and activity of non-native quinones at the Q(B) site of bacterial photosynthetic reaction centers.

Zhang X, Gunner MR.

Photosynth Res. 2014 May;120(1-2):181-96. doi: 10.1007/s11120-013-9850-1. Epub 2013 May 29.

17.

Electrostatic effects on proton coupled electron transfer in oxomanganese complexes inspired by the oxygen-evolving complex of photosystem II.

Amin M, Vogt L, Vassiliev S, Rivalta I, Sultan MM, Bruce D, Brudvig GW, Batista VS, Gunner MR.

J Phys Chem B. 2013 May 23;117(20):6217-26. doi: 10.1021/jp403321b. Epub 2013 May 15.

18.

Molecular mechanisms for generating transmembrane proton gradients.

Gunner MR, Amin M, Zhu X, Lu J.

Biochim Biophys Acta. 2013 Aug-Sep;1827(8-9):892-913. doi: 10.1016/j.bbabio.2013.03.001. Epub 2013 Mar 16. Review.

19.

The pKa Cooperative: a collaborative effort to advance structure-based calculations of pKa values and electrostatic effects in proteins.

Nielsen JE, Gunner MR, García-Moreno BE.

Proteins. 2011 Dec;79(12):3249-59. doi: 10.1002/prot.23194. Epub 2011 Oct 15. Review.

20.

MCCE analysis of the pKas of introduced buried acids and bases in staphylococcal nuclease.

Gunner MR, Zhu X, Klein MC.

Proteins. 2011 Dec;79(12):3306-19. doi: 10.1002/prot.23124. Epub 2011 Sep 9.

PMID:
21910138
21.

Slow dissociation of a charged ligand: analysis of the primary quinone Q(A) site of photosynthetic bacterial reaction centers.

Madeo J, Mihajlovic M, Lazaridis T, Gunner MR.

J Am Chem Soc. 2011 Nov 2;133(43):17375-85. doi: 10.1021/ja205811f. Epub 2011 Oct 11.

22.

Efficiency of photosynthesis in a Chl d-utilizing cyanobacterium is comparable to or higher than that in Chl a-utilizing oxygenic species.

Mielke SP, Kiang NY, Blankenship RE, Gunner MR, Mauzerall D.

Biochim Biophys Acta. 2011 Sep;1807(9):1231-6. doi: 10.1016/j.bbabio.2011.06.007. Epub 2011 Jun 25.

23.

Structural-functional role of chloride in photosystem II.

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.

Biochemistry. 2011 Jul 26;50(29):6312-5. doi: 10.1021/bi200685w. Epub 2011 Jun 27.

24.

Comparing photosynthetic and photovoltaic efficiencies and recognizing the potential for improvement.

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.

Science. 2011 May 13;332(6031):805-9. doi: 10.1126/science.1200165. Review.

PMID:
21566184
26.
28.

MCCE2: improving protein pKa calculations with extensive side chain rotamer sampling.

Song Y, Mao J, Gunner MR.

J Comput Chem. 2009 Nov 15;30(14):2231-47. doi: 10.1002/jcc.21222.

29.

Microscopic pKa analysis of Glu286 in cytochrome c oxidase (Rhodobacter sphaeroides): toward a calibrated molecular model.

Ghosh N, Prat-Resina X, Gunner MR, Cui Q.

Biochemistry. 2009 Mar 24;48(11):2468-85. doi: 10.1021/bi8021284.

PMID:
19243111
30.

Analysis of the electrochemistry of hemes with E(m)s spanning 800 mV.

Zheng Z, Gunner MR.

Proteins. 2009 May 15;75(3):719-34. doi: 10.1002/prot.22282.

31.

Modification of quinone electrochemistry by the proteins in the biological electron transfer chains: examples from photosynthetic reaction centers.

Gunner MR, Madeo J, Zhu Z.

J Bioenerg Biomembr. 2008 Oct;40(5):509-19. doi: 10.1007/s10863-008-9179-1. Epub 2008 Nov 1. Review.

32.

Computational analysis of photosynthetic systems.

Gunner MR.

Photosynth Res. 2008 Jul;97(1):1-3. doi: 10.1007/s11120-008-9316-z. Epub 2008 Jul 9.

PMID:
18612843
33.

Ligand preference and orientation in b- and c-type heme-binding proteins.

Fufezan C, Zhang J, Gunner MR.

Proteins. 2008 Nov 15;73(3):690-704. doi: 10.1002/prot.22097.

34.

Factors influencing the energetics of electron and proton transfers in proteins. What can be learned from calculations.

Gunner MR, Mao J, Song Y, Kim J.

Biochim Biophys Acta. 2006 Aug;1757(8):942-68. Epub 2006 Jun 17. Review.

35.

Calculated proton uptake on anaerobic reduction of cytochrome C oxidase: is the reaction electroneutral?

Song Y, Michonova-Alexova E, Gunner MR.

Biochemistry. 2006 Jul 4;45(26):7959-75. Erratum in: Biochemistry. 2006 Sep 26;45(38):11712.

36.

Electrostatic environment of hemes in proteins: pK(a)s of hydroxyl ligands.

Song Y, Mao J, Gunner MR.

Biochemistry. 2006 Jul 4;45(26):7949-58. Erratum in: Biochemistry. 2006 Sep 26;45(38):11712.

37.

Characterization of a symmetrized mutant RC with 42 residues from the QA site replacing residues in the Q(B) site.

Li J, Coleman WJ, Youvan DC, Gunner MR.

Photosynth Res. 2000;64(1):41-52.

PMID:
16228442
38.

Modeling binding kinetics at the Q(A) site in bacterial reaction centers.

Madeo J, Gunner MR.

Biochemistry. 2005 Aug 23;44(33):10994-1004.

39.

Are acidic and basic groups in buried proteins predicted to be ionized?

Kim J, Mao J, Gunner MR.

J Mol Biol. 2005 May 20;348(5):1283-98. Epub 2005 Apr 7.

PMID:
15854661
40.
41.
42.

Protons forge new paths.

Gunner MR, Zhu Z.

Structure. 2004 Apr;12(4):518-9. No abstract available.

43.

Calculation of proton transfers in Bacteriorhodopsin bR and M intermediates.

Song Y, Mao J, Gunner MR.

Biochemistry. 2003 Aug 26;42(33):9875-88.

PMID:
12924936
44.

How cytochromes with different folds control heme redox potentials.

Mao J, Hauser K, Gunner MR.

Biochemistry. 2003 Aug 26;42(33):9829-40.

PMID:
12924932
45.
48.
49.
50.

Modeling the effects of mutations on the free energy of the first electron transfer from QA- to QB in photosynthetic reaction centers.

Alexov E, Miksovska J, Baciou L, Schiffer M, Hanson DK, Sebban P, Gunner MR.

Biochemistry. 2000 May 23;39(20):5940-52.

PMID:
10821665

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