Marilyn Gunner - Publications

Physics City University of New York, New York, NY, United States 
Molecular Physics

56 high-probability publications. We are testing a new system for linking publications to authors. You can help! If you notice any inaccuracies, please sign in and mark papers as correct or incorrect matches. If you identify any major omissions or other inaccuracies in the publication list, please let us know.

Year Citation  Score
2020 Cai X, Son CY, Mao J, Kaur D, Zhang Y, Khaniya U, Cui Q, Gunner MR. Identifying the proton loading site cluster in the Ba3 cytochrome c oxidase that loads and traps protons. Biochimica Et Biophysica Acta. Bioenergetics. 148239. PMID 32531221 DOI: 10.1016/J.Bbabio.2020.148239  0.343
2020 Gupta C, Khaniya U, Chan CK, Dehez F, Shekhar M, Gunner MR, Sazanov L, Chipot C, Singharoy A. Charge transfer and chemo-mechanical coupling in respiratory complex I. Journal of the American Chemical Society. PMID 32347721 DOI: 10.1021/Jacs.9B13450  0.4
2019 Amin M, Kaur D, Yang KR, Wang J, Mohamed Z, Brudvig GW, Gunner MR, Batista V. Thermodynamics of the S-to-S state transition of the oxygen-evolving complex of photosystem II. Physical Chemistry Chemical Physics : Pccp. PMID 31517382 DOI: 10.1039/C9Cp02308A  0.529
2019 Vinyard DJ, Badshah SL, Riggio MR, Kaur D, Fanguy AR, Gunner MR. Photosystem II oxygen-evolving complex photoassembly displays an inverse H/D solvent isotope effect under chloride-limiting conditions. Proceedings of the National Academy of Sciences of the United States of America. PMID 31484762 DOI: 10.1073/Pnas.1910231116  0.315
2019 Kaur D, Szejgis W, Mao J, Amin M, Reiss KM, Askerka M, Cai X, Khaniya U, Zhang Y, Brudvig GW, Batista VS, Gunner MR. Relative stability of the S isomers of the oxygen evolving complex of photosystem II. Photosynthesis Research. PMID 30941614 DOI: 10.1007/S11120-019-00637-6  0.539
2019 Kaur D, Cai X, Khaniya U, Zhang Y, Mao J, Mandal M, Gunner M. Tracing the Pathways of Waters and Protons in Photosystem II and Cytochrome c Oxidase Inorganics. 7: 14. DOI: 10.3390/INORGANICS7020014  0.371
2017 Mandal M, Askerka M, Banerjee G, Amin M, Brudvig GW, Batista VS, Gunner MR. Characterization of ammonia binding to the second coordination shell of the oxygen-evolving complex of photosystem II. Dalton Transactions (Cambridge, England : 2003). PMID 29120469 DOI: 10.1039/C7Dt03901H  0.371
2017 Amin M, Askerka M, Batista VS, Brudvig GW, Gunner MR. XFEL Radiation Damage Through the S-State Cycle of the Oxygen-Evolving Complex of Photosystem II. The Journal of Physical Chemistry. B. PMID 28915048 DOI: 10.1021/Acs.Jpcb.7B08371  0.499
2017 Chenal C, Gunner MR. Two Cl Ions and a Glu Compete for a Helix Cage in the CLC Proton/Cl Antiporter. Biophysical Journal. 113: 1025-1036. PMID 28877486 DOI: 10.1016/j.bpj.2017.07.025  0.345
2017 Gunner MR, Koder R. The design features cells use to build their transmembrane proton gradient. Physical Biology. 14: 013001. PMID 28169227 DOI: 10.1088/1478-3975/14/1/013001  0.387
2016 Gunner MR, Baker NA. Continuum Electrostatics Approaches to Calculating pKas and Ems in Proteins. Methods in Enzymology. 578: 1-20. PMID 27497160 DOI: 10.1016/bs.mie.2016.05.052  0.406
2016 Ge X, Gunner MR. Unraveling the mechanism of proton translocation in the extracellular half-channel of bacteriorhodopsin. Proteins. PMID 26868676 DOI: 10.1002/prot.25013  0.315
2015 Amin M, Vogt L, Szejgis W, Vassiliev S, Brudvig GW, Bruce D, Gunner MR. Proton-Coupled Electron Transfer During the S-State Transitions of the Oxygen-Evolving Complex of Photosystem II. The Journal of Physical Chemistry. B. 119: 7366-77. PMID 25575266 DOI: 10.1021/Jp510948E  0.556
2015 Banerjee A, Gunner M. Quinone Binding in Bacterial Photosynthetic Reaction Center Biophysical Journal. 108: 320a. DOI: 10.1016/J.Bpj.2014.11.1738  0.494
2014 Song Y, Gunner MR. Halorhodopsin pumps Cl- and bacteriorhodopsin pumps protons by a common mechanism that uses conserved electrostatic interactions. Proceedings of the National Academy of Sciences of the United States of America. 111: 16377-82. PMID 25362051 DOI: 10.1073/Pnas.1411119111  0.562
2014 Lu J, Gunner MR. Characterizing the proton loading site in cytochrome c oxidase. Proceedings of the National Academy of Sciences of the United States of America. 111: 12414-9. PMID 25114210 DOI: 10.1073/pnas.1407187111  0.319
2013 Goyal P, Lu J, Yang S, Gunner MR, Cui Q. Changing hydration level in an internal cavity modulates the proton affinity of a key glutamate in cytochrome c oxidase. Proceedings of the National Academy of Sciences of the United States of America. 110: 18886-91. PMID 24198332 DOI: 10.1073/Pnas.1313908110  0.357
2013 Amin M, Vogt L, Vassiliev S, Rivalta I, Sultan MM, Bruce D, Brudvig GW, Batista VS, Gunner MR. Electrostatic effects on proton coupled electron transfer in oxomanganese complexes inspired by the oxygen-evolving complex of photosystem II. The Journal of Physical Chemistry. B. 117: 6217-26. PMID 23570540 DOI: 10.1021/Jp403321B  0.536
2013 Gunner MR, Amin M, Zhu X, Lu J. Molecular mechanisms for generating transmembrane proton gradients. Biochimica Et Biophysica Acta. 1827: 892-913. PMID 23507617 DOI: 10.1016/J.Bbabio.2013.03.001  0.588
2011 Gunner MR, Zhu X, Klein MC. MCCE analysis of the pK as of introduced buried acids and bases in staphylococcal nuclease Proteins: Structure, Function and Bioinformatics. 79: 3306-3319. PMID 21910138 DOI: 10.1002/prot.23124  0.334
2011 Madeo J, Mihajlovic M, Lazaridis T, Gunner MR. Slow dissociation of a charged ligand: analysis of the primary quinone Q(A) site of photosynthetic bacterial reaction centers. Journal of the American Chemical Society. 133: 17375-85. PMID 21863833 DOI: 10.1021/Ja205811F  0.735
2011 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. Structural-functional role of chloride in photosystem II. Biochemistry. 50: 6312-5. PMID 21678923 DOI: 10.1021/Bi200685W  0.521
2011 Madeo J, Mihajlovic M, Lazaridis T, Gunner M. Modeling the Unbinding Mechanism of the Neutral and Anionic Semi-Quinone from the QA Site of Bacterial Reaction Centers Using Steered Molecular Dynamics Simulations Biophysical Journal. 100: 534a. DOI: 10.1016/J.Bpj.2010.12.3116  0.739
2010 Zhang J, Gunner MR. Multiconformation continuum electrostatics analysis of the effects of a buried Asp introduced near heme a in Rhodobacter sphaeroides cytochrome c oxidase. Biochemistry. 49: 8043-52. PMID 20701325 DOI: 10.1021/bi100663u  0.385
2010 Zheng Z, Dutton PL, Gunner MR. The measured and calculated affinity of methyl- and methoxy-substituted benzoquinones for the Q(A) site of bacterial reaction centers. Proteins. 78: 2638-54. PMID 20607696 DOI: 10.1002/Prot.22779  0.45
2009 Song Y, Gunner MR. Using multiconformation continuum electrostatics to compare chloride binding motifs in alpha-amylase, human serum albumin, and Omp32. Journal of Molecular Biology. 387: 840-56. PMID 19340943 DOI: 10.1016/J.Jmb.2009.01.038  0.594
2009 Song Y, Mao J, Gunner MR. MCCE2: improving protein pKa calculations with extensive side chain rotamer sampling. Journal of Computational Chemistry. 30: 2231-47. PMID 19274707 DOI: 10.1002/Jcc.21222  0.534
2009 Ghosh N, Prat-Resina X, Gunner MR, Cui Q. Microscopic pKa analysis of Glu286 in cytochrome c oxidase (Rhodobacter sphaeroides): toward a calibrated molecular model. Biochemistry. 48: 2468-85. PMID 19243111 DOI: 10.1021/Bi8021284  0.333
2008 Gunner MR, Madeo J, Zhu Z. Modification of quinone electrochemistry by the proteins in the biological electron transfer chains: examples from photosynthetic reaction centers. Journal of Bioenergetics and Biomembranes. 40: 509-19. PMID 18979192 DOI: 10.1007/S10863-008-9179-1  0.743
2006 Gunner MR, Mao J, Song Y, Kim J. Factors influencing the energetics of electron and proton transfers in proteins. What can be learned from calculations. Biochimica Et Biophysica Acta. 1757: 942-68. PMID 16905113 DOI: 10.1016/J.Bbabio.2006.06.005  0.632
2006 Song Y, Michonova-Alexova E, Gunner MR. Calculated proton uptake on anaerobic reduction of cytochrome C oxidase: is the reaction electroneutral? Biochemistry. 45: 7959-75. PMID 16800622 DOI: 10.1021/Bi052183D  0.583
2006 Song Y, Mao J, Gunner MR. Electrostatic environment of hemes in proteins: pK(a)s of hydroxyl ligands. Biochemistry. 45: 7949-58. PMID 16800621 DOI: 10.1021/Bi052182L  0.587
2005 Madeo J, Gunner MR. Modeling binding kinetics at the Q(A) site in bacterial reaction centers. Biochemistry. 44: 10994-1004. PMID 16101283 DOI: 10.1021/Bi050544J  0.712
2005 Kim J, Mao J, Gunner MR. Are acidic and basic groups in buried proteins predicted to be ionized? Journal of Molecular Biology. 348: 1283-98. PMID 15854661 DOI: 10.1016/j.jmb.2005.03.051  0.317
2005 Zhu Z, Gunner MR. Energetics of quinone-dependent electron and proton transfers in Rhodobacter sphaeroides photosynthetic reaction centers. Biochemistry. 44: 82-96. PMID 15628848 DOI: 10.1021/bi048348k  0.505
2004 Gunner MR, Zhu Z. Protons forge new paths. Structure (London, England : 1993). 12: 518-9. PMID 15062072 DOI: 10.1016/j.str.2004.03.013  0.387
2003 Song Y, Mao J, Gunner MR. Calculation of proton transfers in Bacteriorhodopsin bR and M intermediates. Biochemistry. 42: 9875-88. PMID 12924936 DOI: 10.1021/Bi034482D  0.562
2002 Georgescu RE, Alexov EG, Gunner MR. Combining conformational flexibility and continuum electrostatics for calculating pK(a)s in proteins. Biophysical Journal. 83: 1731-48. PMID 12324397 DOI: 10.1016/S0006-3495(02)73940-4  0.365
2002 Xu Q, Baciou L, Sebban P, Gunner MR. Exploring the energy landscape for Q(A)(-) to Q(B) electron transfer in bacterial photosynthetic reaction centers: effect of substrate position and tail length on the conformational gating step. Biochemistry. 41: 10021-5. PMID 12146966 DOI: 10.1021/bi025573y  0.35
2002 Xu Q, Gunner MR. Exploring the energy profile of the Q(A)(-) to Q(B) electron transfer reaction in bacterial photosynthetic reaction centers: pH dependence of the conformational gating step. Biochemistry. 41: 2694-701. PMID 11851416 DOI: 10.1021/bi011834c  0.36
2001 Xu Q, Gunner MR. Trapping conformational intermediate states in the reaction center protein from photosynthetic bacteria. Biochemistry. 40: 3232-41. PMID 11258940 DOI: 10.1021/bi002326q  0.374
2000 Alexov E, Miksovska J, Baciou L, Schiffer M, Hanson DK, Sebban P, Gunner MR. Modeling the effects of mutations on the free energy of the first electron transfer from Q(A)- to Q(B) in photosynthetic reaction centers Biochemistry. 39: 5940-5952. PMID 10821665 DOI: 10.1021/Bi9929498  0.353
2000 Gunner MR, Alexov E. A pragmatic approach to structure based calculation of coupled proton and electron transfer in proteins Biochimica Et Biophysica Acta - Bioenergetics. 1458: 63-87. PMID 10812025 DOI: 10.1016/S0005-2728(00)00060-8  0.485
2000 Gunner MR, Saleh MA, Cross E, ud-Doula A, Wise M. Backbone dipoles generate positive potentials in all proteins: origins and implications of the effect. Biophysical Journal. 78: 1126-44. PMID 10692303 DOI: 10.1016/S0006-3495(00)76671-9  0.304
2000 Edens GJ, Gunner MR, Xu Q, Mauzerall D. The enthalpy and entropy of reaction for formation of P+Q(A)- from excited reaction centers of Rhodobacter sphaeroides Journal of the American Chemical Society. 122: 1479-1485. DOI: 10.1021/Ja991791B  0.349
1999 Alexov EG, Gunner MR. Calculated protein and proton motions coupled to electron transfer: Electron transfer from Q(A)- to Q(B) in bacterial photosynthetic reaction centers Biochemistry. 38: 8253-8270. PMID 10387071 DOI: 10.1021/bi982700a  0.39
1997 Alexov EG, Gunner MR. Incorporating protein conformational flexibility into the calculation of pH-dependent protein properties Biophysical Journal. 72: 2075-2093. PMID 9129810 DOI: 10.1016/S0006-3495(97)78851-9  0.373
1997 van Beek J, Callender R, Gunner MR. The contribution of electrostatic and van der Waals interactions to the stereospecificity of the reaction catalyzed by lactate dehydrogenase. Biophysical Journal. 72: 619-26. PMID 9017191 DOI: 10.1016/S0006-3495(97)78700-9  0.389
1997 Gunner MR, Alexov E, Torres E, Lipovaca S. The importance of the protein in controlling the electrochemistry of heme metalloproteins: Methods of calculation and analysis Journal of Biological Inorganic Chemistry. 2: 126-134. DOI: 10.1007/S007750050116  0.654
1996 Gunner MR, Nicholls A, Honig B. Electrostatic Potentials inRhodopseudomonas viridisReaction Centers:  Implications for the Driving Force and Directionality of Electron Transfer† The Journal of Physical Chemistry. 100: 4277-4291. DOI: 10.1021/Jp9519070  0.342
1995 Mauzerall DC, Gunner MR, Zhang JW. Volume contraction on photoexcitation of the reaction center from Rhodobacter sphaeroides R-26: Internal probe of dielectrics Biophysical Journal. 68: 275-280. PMID 7711251 DOI: 10.1016/S0006-3495(95)80185-2  0.318
1994 Warncke K, Gunner MR, Braun BS, Gu L, Yu CA, Bruce JM, Dutton PL. Influence of hydrocarbon tail structure on quinone binding and electron-transfer performance at the QA and QB sites of the photosynthetic reaction center protein. Biochemistry. 33: 7830-41. PMID 8011647 DOI: 10.1021/Bi00191A010  0.393
1993 Tiede DM, Vashishta AC, Gunner MR. Electron-transfer kinetics and electrostatic properties of the Rhodobacter sphaeroides reaction center and soluble c-cytochromes. Biochemistry. 32: 4515-31. PMID 8387335 DOI: 10.1021/Bi00068A006  0.414
1993 Yang AS, Gunner MR, Sampogna R, Sharp K, Honig B. On the calculation of pK(a)s in proteins Proteins: Structure, Function and Genetics. 15: 252-265. PMID 7681210 DOI: 10.1002/Prot.340150304  0.328
1991 Gunner MR, Honig B. Electrostatic control of midpoint potentials in the cytochrome subunit of the Rhodopseudomonas viridis reaction center Proceedings of the National Academy of Sciences of the United States of America. 88: 9151-9155. PMID 1924378 DOI: 10.1073/Pnas.88.20.9151  0.35
1986 Woodbury NW, Parson WW, Gunner MR, Prince RC, Dutton PL. Radical-pair energetics and decay mechanisms in reaction centers containing anthraquinones, naphthoquinones or benzoquinones in place of ubiquinone. Biochimica Et Biophysica Acta. 851: 6-22. PMID 3524681 DOI: 10.1016/0005-2728(86)90243-4  0.307
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