Proton exit pathways surrounding the oxygen evolving complex of photosystem II

Kaur, Divya; Zhang, Yingying; Reiss, Krystle M.; Mandal, Manoj; Brudvig, Gary W.; Batista, Victor S.; Gunner, M. R.

doi:10.1016/j.bbabio.2021.148446

Title: Proton exit pathways surrounding the oxygen evolving complex of photosystem II

Journal Article · Sun Aug 01 00:00:00 EDT 2021 · Biochimica et Biophysica Acta - Bioenergetics

DOI:https://doi.org/10.1016/j.bbabio.2021.148446· OSTI ID:1879124

Kaur, Divya; Zhang, Yingying; Reiss, Krystle M.; Mandal, Manoj; Brudvig, Gary W.; Batista, Victor S.; Gunner, M. R.

Photosystem II allows water to be the primary electron source for the photosynthetic electron transfer chain. Water is oxidized to dioxygen at the Oxygen Evolving Complex (OEC), a Mn₄CaO₅ inorganic core embedded on the lumen side of PSII. Water-filled channels surrounding the OEC must bring in substrate water molecules, remove the substrate protons to the lumen, and may transport the product oxygen. Three water-filled channels, denoted large, narrow, and broad, extend from the OEC towards the aqueous surface more than 15 Å away. However, the role of each pathway in the transport in and out of the OEC is yet to be established. Here, we combine Molecular Dynamics (MD), Multi Conformation Continuum Electrostatics (MCCE) and Network Analysis to compare and contrast the three potential proton transfer paths. Hydrogen bond network analysis shows that near the OEC the waters are highly interconnected with similar free energy for hydronium at all locations. The paths diverge as they move towards the lumen. The water chain in the broad channel is better connected than in the narrow and large channels, where disruptions in the network are observed approximately 10 Å from the OEC. In addition, the barrier for hydronium translocation is lower in the broad channel. Furthermore, a proton released from any location on the OEC can access all paths, but the likely exit to the lumen passes through PsbO via the broad channel.

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Research Organization:: Yale Univ., New Haven, CT (United States)

Sponsoring Organization:: USDOE Office of Science (SC), Basic Energy Sciences (BES)

Grant/Contract Number:: AC05-00OR22725; FG02-05ER15646; DESC0001423; SC0001423

OSTI ID:: 1879124

Alternate ID(s):: OSTI ID: 1812296; OSTI ID: 1815094

Journal Information:: Biochimica et Biophysica Acta - Bioenergetics, Journal Name: Biochimica et Biophysica Acta - Bioenergetics Vol. 1862 Journal Issue: 8; ISSN 0005-2728

Publisher:: ElsevierCopyright Statement

Country of Publication:: Netherlands

Language:: English

References (83)

Water oxidation mechanism in photosystem II, including oxidations, proton release pathways, O―O bond formation and O2 release Siegbahn, Per E. M. Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1827, Issue 8-9 https://doi.org/10.1016/j.bbabio.2012.10.006	journal	August 2013
S ₀ -State Model of the Oxygen-Evolving Complex of Photosystem II Pal, Rhitankar; Negre, Christian F. A.; Vogt, Leslie Biochemistry, Vol. 52, Issue 44 https://doi.org/10.1021/bi401214v	journal	October 2013
Proton Translocation via Tautomerization of Asn298 During the S ₂ –S ₃ State Transition in the Oxygen-Evolving Complex of Photosystem II Chrysina, Maria; de Mendonça Silva, Juliana Cecília; Zahariou, Georgia The Journal of Physical Chemistry B, Vol. 123, Issue 14 https://doi.org/10.1021/acs.jpcb.9b02317	journal	March 2019
p K _a of a Proton-Conducting Water Chain in Photosystem II Takaoka, Tomohiro; Sakashita, Naoki; Saito, Keisuke The Journal of Physical Chemistry Letters, Vol. 7, Issue 10 https://doi.org/10.1021/acs.jpclett.6b00656	journal	May 2016
Protonation structure of the photosynthetic water oxidizing complex in the S ₀ state as revealed by normal mode analysis using quantum mechanics/molecular mechanics calculations Yamamoto, Masao; Nakamura, Shin; Noguchi, Takumi Physical Chemistry Chemical Physics, Vol. 22, Issue 42 https://doi.org/10.1039/D0CP04079G	journal	January 2020
Structure, ligands and substrate coordination of the oxygen-evolving complex of photosystem II in the S2 state: a combined EPR and DFT study Lohmiller, Thomas; Krewald, Vera; Navarro, Montserrat Pérez Physical Chemistry Chemical Physics, Vol. 16, Issue 24 https://doi.org/10.1039/c3cp55017f	journal	January 2014
Crystallographic Data Support the Carousel Mechanism of Water Supply to the Oxygen-Evolving Complex of Photosystem II Wang, Jimin; Askerka, Mikhail; Brudvig, Gary W. ACS Energy Letters, Vol. 2, Issue 10 https://doi.org/10.1021/acsenergylett.7b00750	journal	September 2017
Probing the Accessibility of the Mn4Ca Cluster in Photosystem II: Channels Calculation, Noble Gas Derivatization, and Cocrystallization with DMSO Gabdulkhakov, Azat; Guskov, Albert; Broser, Matthias Structure, Vol. 17, Issue 9 https://doi.org/10.1016/j.str.2009.07.010	journal	September 2009
Exploring the energetics of water permeation in photosystem II by multiple steered molecular dynamics simulations Vassiliev, Sergey; Zaraiskaya, Tatiana; Bruce, Doug Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1817, Issue 9 https://doi.org/10.1016/j.bbabio.2012.05.016	journal	September 2012
Memoir on the decomposition of water and of the bodies that it holds in solution by means of galvanic electricity de Grotthuss, C. J. T. Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1757, Issue 8 https://doi.org/10.1016/j.bbabio.2006.07.004	journal	August 2006
Thermodynamics of the S ₂ -to-S ₃ state transition of the oxygen-evolving complex of photosystem II Amin, Muhamed; Kaur, Divya; Yang, Ke R. Physical Chemistry Chemical Physics, Vol. 21, Issue 37 https://doi.org/10.1039/C9CP02308A	journal	January 2019
Arginine: Its p K _a value revisited : p Fitch, Carolyn A.; Platzer, Gerald; Okon, Mark Protein Science, Vol. 24, Issue 5 https://doi.org/10.1002/pro.2647	journal	March 2015
NH ₃ Binding to the S ₂ State of the O ₂ -Evolving Complex of Photosystem II: Analogue to H ₂ O Binding during the S ₂ → S ₃ Transition Askerka, Mikhail; Vinyard, David J.; Brudvig, Gary W. Biochemistry, Vol. 54, Issue 38 https://doi.org/10.1021/acs.biochem.5b00974	journal	September 2015
Molecular mechanisms for generating transmembrane proton gradients Gunner, M. R.; Amin, Muhamed; Zhu, Xuyu Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1827, Issue 8-9 https://doi.org/10.1016/j.bbabio.2013.03.001	journal	August 2013
Evidence from FTIR Difference Spectroscopy That a Substrate H ₂ O Molecule for O ₂ Formation in Photosystem II Is Provided by the Ca Ion of the Catalytic Mn ₄ CaO ₅ Cluster Kim, Christopher J.; Debus, Richard J. Biochemistry, Vol. 56, Issue 20 https://doi.org/10.1021/acs.biochem.6b01278	journal	May 2017
New Perspectives on Proton Pumping in Cellular Respiration Wikström, Mårten; Sharma, Vivek; Kaila, Ville R. I. Chemical Reviews, Vol. 115, Issue 5 https://doi.org/10.1021/cr500448t	journal	February 2015
Redox-coupled substrate water reorganization in the active site of Photosystem II—The role of calcium in substrate water delivery Ugur, Ilke; Rutherford, A. William; Kaila, Ville R. I. Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1857, Issue 6 https://doi.org/10.1016/j.bbabio.2016.01.015	journal	June 2016
Crystal structure of oxygen-evolving photosystem II at a resolution of 1.9 Å Umena, Yasufumi; Kawakami, Keisuke; Shen, Jian-Ren Nature, Vol. 473, Issue 7345 https://doi.org/10.1038/nature09913	journal	April 2011
Reflections on substrate water and dioxygen formation Cox, Nicholas; Messinger, Johannes Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1827, Issue 8-9 https://doi.org/10.1016/j.bbabio.2013.01.013	journal	August 2013
Structural Coupling of an Arginine Side Chain with the Oxygen-Evolving Mn ₄ Ca Cluster in Photosystem II As Revealed by Isotope-Edited Fourier Transform Infrared Spectroscopy Shimada, Yuichiro; Suzuki, Hiroyuki; Tsuchiya, Tohru Journal of the American Chemical Society, Vol. 133, Issue 11 https://doi.org/10.1021/ja200186h	journal	March 2011
Water Network Dynamics Next to the Oxygen-Evolving Complex of Photosystem II Reiss, Krystle; Morzan, Uriel; Grigas, Alex Inorganics, Vol. 7, Issue 3 https://doi.org/10.3390/inorganics7030039	journal	March 2019
Network analysis of a proposed exit pathway for protons to the P-side of cytochrome c oxidase Cai, Xiuhong; Haider, Kamran; Lu, Jianxun Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1859, Issue 10 https://doi.org/10.1016/j.bbabio.2018.05.010	journal	October 2018
Short Hydrogen Bond between Redox-Active Tyrosine Y _Z and D1-His190 in the Photosystem II Crystal Structure Saito, Keisuke; Shen, Jian-Ren; Ishida, Toyokazu Biochemistry, Vol. 50, Issue 45 https://doi.org/10.1021/bi201366j	journal	November 2011
Metal oxidation states in biological water splitting Krewald, Vera; Retegan, Marius; Cox, Nicholas Chemical Science, Vol. 6, Issue 3 https://doi.org/10.1039/C4SC03720K	journal	January 2015
FTIR detection of water reactions in the oxygen-evolving centre of photosystem II Noguchi, Takumi Philosophical Transactions of the Royal Society B: Biological Sciences, Vol. 363, Issue 1494 https://doi.org/10.1098/rstb.2007.2214	journal	October 2007
Characterization of ammonia binding to the second coordination shell of the oxygen-evolving complex of photosystem II Mandal, Manoj; Askerka, Mikhail; Banerjee, Gourab Dalton Transactions, Vol. 46, Issue 46 https://doi.org/10.1039/C7DT03901H	journal	January 2017
Functional Roles of D2-Lys317 and the Interacting Chloride Ion in the Water Oxidation Reaction of Photosystem II As Revealed by Fourier Transform Infrared Analysis Suzuki, Hiroyuki; Yu, Jianfeng; Kobayashi, Takashi Biochemistry, Vol. 52, Issue 28 https://doi.org/10.1021/bi301699h	journal	July 2013
Missing Pieces in the Puzzle of Biological Water Oxidation Pantazis, Dimitrios A. ACS Catalysis, Vol. 8, Issue 10 https://doi.org/10.1021/acscatal.8b01928	journal	September 2018
S ₁ -State Model of the O ₂ -Evolving Complex of Photosystem II Luber, Sandra; Rivalta, Ivan; Umena, Yasufumi Biochemistry, Vol. 50, Issue 29 https://doi.org/10.1021/bi200681q	journal	July 2011
Perturbing the Water Cavity Surrounding the Manganese Cluster by Mutating the Residue D1-Valine 185 Has a Strong Effect on the Water Oxidation Mechanism of Photosystem II Dilbeck, Preston L.; Bao, Han; Neveu, Curtis L. Biochemistry, Vol. 52, Issue 39 https://doi.org/10.1021/bi400930g	journal	September 2013
Oxygen-evolving complex of Photosystem II: an analysis of second-shell residues and hydrogen-bonding networks Vogt, Leslie; Vinyard, David J.; Khan, Sahr Current Opinion in Chemical Biology, Vol. 25 https://doi.org/10.1016/j.cbpa.2014.12.040	journal	April 2015
Roles of D1-Glu189 and D1-Glu329 in O ₂ Formation by the Water-Splitting Mn ₄ Ca Cluster in Photosystem II Kim, Christopher J.; Debus, Richard J. Biochemistry, Vol. 59, Issue 40 https://doi.org/10.1021/acs.biochem.0c00541	journal	September 2020
Structural basis for dual excitation and photoisomerization of the Aequorea victoria green fluorescent protein Brejc, K.; Sixma, T. K.; Kitts, P. A. Proceedings of the National Academy of Sciences, Vol. 94, Issue 6 https://doi.org/10.1073/pnas.94.6.2306	journal	March 1997
Ammonia Binds to the Dangler Manganese of the Photosystem II Oxygen-Evolving Complex Oyala, Paul H.; Stich, Troy A.; Debus, Richard J. Journal of the American Chemical Society, Vol. 137, Issue 27 https://doi.org/10.1021/jacs.5b04768	journal	July 2015
Proton release during the redox cycle of the water oxidase Lavergne, J�r�me; Junge, Wolfgang Photosynthesis Research, Vol. 38, Issue 3 https://doi.org/10.1007/BF00046752	journal	January 1993
One of the Substrate Waters for O ₂ Formation in Photosystem II Is Provided by the Water-Splitting Mn ₄ CaO ₅ Cluster’s Ca ²⁺ Ion Kim, Christopher J.; Debus, Richard J. Biochemistry, Vol. 58, Issue 29 https://doi.org/10.1021/acs.biochem.9b00418	journal	June 2019
Dynamic Carboxylate/Water Networks on the Surface of the PsbO Subunit of Photosystem II Lorch, Sebastian; Capponi, Sara; Pieront, Florian The Journal of Physical Chemistry B, Vol. 119, Issue 37 https://doi.org/10.1021/acs.jpcb.5b06594	journal	September 2015
Mutation of Lysine 317 in the D2 Subunit of Photosystem II Alters Chloride Binding and Proton Transport Pokhrel, Ravi; Service, Rachel J.; Debus, Richard J. Biochemistry, Vol. 52, Issue 28 https://doi.org/10.1021/bi301700u	journal	July 2013
Biological Water Oxidation Cox, Nicholas; Pantazis, Dimitrios A.; Neese, Frank Accounts of Chemical Research, Vol. 46, Issue 7 https://doi.org/10.1021/ar3003249	journal	March 2013
Mechanism of Proton-Coupled Electron Transfer in the S ₀ -to-S ₁ Transition of Photosynthetic Water Oxidation As Revealed by Time-Resolved Infrared Spectroscopy Shimizu, Tatsuki; Sugiura, Miwa; Noguchi, Takumi The Journal of Physical Chemistry B, Vol. 122, Issue 41 https://doi.org/10.1021/acs.jpcb.8b07455	journal	September 2018
Energetics of proton release on the first oxidation step in the water-oxidizing enzyme Saito, Keisuke; William Rutherford, A.; Ishikita, Hiroshi Nature Communications, Vol. 6, Issue 1 https://doi.org/10.1038/ncomms9488	journal	October 2015
Structural Effects of Ammonia Binding to the Mn ₄ CaO ₅ Cluster of Photosystem II Marchiori, David A.; Oyala, Paul H.; Debus, Richard J. The Journal of Physical Chemistry B, Vol. 122, Issue 5 https://doi.org/10.1021/acs.jpcb.7b11101	journal	January 2018
Extended protein/water H-bond networks in photosynthetic water oxidation Bondar, Ana-Nicoleta; Dau, Holger Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1817, Issue 8 https://doi.org/10.1016/j.bbabio.2012.03.031	journal	August 2012
Evidence from FTIR Difference Spectroscopy of an Extensive Network of Hydrogen Bonds near the Oxygen-Evolving Mn ₄ Ca Cluster of Photosystem II Involving D1-Glu65, D2-Glu312, and D1-Glu329 Service, Rachel J.; Hillier, Warwick; Debus, Richard J. Biochemistry, Vol. 49, Issue 31 https://doi.org/10.1021/bi100730d	journal	August 2010
Structural–Functional Role of Chloride in Photosystem II Rivalta, Ivan; Amin, Muhamed; Luber, Sandra Biochemistry, Vol. 50, Issue 29 https://doi.org/10.1021/bi200685w	journal	July 2011
Progress Toward a Molecular Mechanism of Water Oxidation in Photosystem II Vinyard, David J.; Brudvig, Gary W. Annual Review of Physical Chemistry, Vol. 68, Issue 1 https://doi.org/10.1146/annurev-physchem-052516-044820	journal	May 2017
Network of Hydrogen Bonds near the Oxygen-Evolving Mn ₄ CaO ₅ Cluster of Photosystem II Probed with FTIR Difference Spectroscopy Service, Rachel J.; Hillier, Warwick; Debus, Richard J. Biochemistry, Vol. 53, Issue 6 https://doi.org/10.1021/bi401450y	journal	February 2014
Energetics of a Possible Proton Exit Pathway for Water Oxidation in Photosystem II ^† Ishikita, Hiroshi; Saenger, Wolfram; Loll, Bernhard Biochemistry, Vol. 45, Issue 7 https://doi.org/10.1021/bi051615h	journal	February 2006
Theoretical studies of proton-coupled electron transfer: Models and concepts relevant to bioenergetics Hammesschiffer, S.; Hatcher, E.; Ishikita, H. Coordination Chemistry Reviews, Vol. 252, Issue 3-4 https://doi.org/10.1016/j.ccr.2007.07.019	journal	February 2008
Structure-based mechanism of photosynthetic water oxidation McEvoy, James P.; Brudvig, Gary W. Physical Chemistry Chemical Physics, Vol. 6, Issue 20 https://doi.org/10.1039/b407500e	journal	January 2004
Revised force-field parameters for chlorophyll-a, pheophytin-a and plastoquinone-9 Guerra, Federico; Adam, Suliman; Bondar, Ana-Nicoleta Journal of Molecular Graphics and Modelling, Vol. 58 https://doi.org/10.1016/j.jmgm.2015.03.001	journal	May 2015
The First State in the Catalytic Cycle of the Water-Oxidizing Enzyme: Identification of a Water-Derived μ-Hydroxo Bridge Lohmiller, Thomas; Krewald, Vera; Sedoud, Arezki Journal of the American Chemical Society, Vol. 139, Issue 41 https://doi.org/10.1021/jacs.7b05263	journal	October 2017
Pulse Electron Paramagnetic Resonance Studies of the Interaction of Methanol with the S ₂ State of the Mn ₄ O ₅ Ca Cluster of Photosystem II Oyala, Paul H.; Stich, Troy A.; Stull, Jamie A. Biochemistry, Vol. 53, Issue 50 https://doi.org/10.1021/bi501323h	journal	December 2014
QM/MM study of the S2 to S3 transition reaction in the oxygen-evolving complex of photosystem II Shoji, Mitsuo; Isobe, Hiroshi; Yamaguchi, Kizashi Chemical Physics Letters, Vol. 636 https://doi.org/10.1016/j.cplett.2015.07.039	journal	September 2015
An oxyl/oxo mechanism for oxygen-oxygen coupling in PSII revealed by an x-ray free-electron laser Suga, Michihiro; Akita, Fusamichi; Yamashita, Keitaro Science, Vol. 366, Issue 6463 https://doi.org/10.1126/science.aax6998	journal	October 2019
Relative stability of the S2 isomers of the oxygen evolving complex of photosystem II Kaur, Divya; Szejgis, Witold; Mao, Junjun Photosynthesis Research, Vol. 141, Issue 3 https://doi.org/10.1007/s11120-019-00637-6	journal	April 2019
Interaction of methanol with the oxygen-evolving complex: atomistic models, channel identification, species dependence, and mechanistic implications Retegan, Marius; Pantazis, Dimitrios A. Chemical Science, Vol. 7, Issue 10 https://doi.org/10.1039/C6SC02340A	journal	January 2016
Cytoscape: A Software Environment for Integrated Models of Biomolecular Interaction Networks Shannon, P. Genome Research, Vol. 13, Issue 11 https://doi.org/10.1101/gr.1239303	journal	November 2003
CHARMM-GUI Input Generator for NAMD, GROMACS, AMBER, OpenMM, and CHARMM/OpenMM Simulations Using the CHARMM36 Additive Force Field Lee, Jumin; Cheng, Xi; Swails, Jason M. Journal of Chemical Theory and Computation, Vol. 12, Issue 1 https://doi.org/10.1021/acs.jctc.5b00935	journal	December 2015
FTIR studies of metal ligands, networks of hydrogen bonds, and water molecules near the active site Mn4CaO5 cluster in Photosystem II Debus, Richard J. Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1847, Issue 1 https://doi.org/10.1016/j.bbabio.2014.07.007	journal	January 2015
D1-Asn-298 in photosystem II is involved in a hydrogen-bond network near the redox-active tyrosine Y _Z for proton exit during water oxidation Nagao, Ryo; Ueoka-Nakanishi, Hanayo; Noguchi, Takumi Journal of Biological Chemistry, Vol. 292, Issue 49 https://doi.org/10.1074/jbc.M117.815183	journal	October 2017
Probing the Effect of Mutations of Asparagine 181 in the D1 Subunit of Photosystem II Pokhrel, Ravi; Debus, Richard J.; Brudvig, Gary W. Biochemistry, Vol. 54, Issue 8 https://doi.org/10.1021/bi501468h	journal	February 2015
The O ₂ -Evolving Complex of Photosystem II: Recent Insights from Quantum Mechanics/Molecular Mechanics (QM/MM), Extended X-ray Absorption Fine Structure (EXAFS), and Femtosecond X-ray Crystallography Data Askerka, Mikhail; Brudvig, Gary W.; Batista, Victor S. Accounts of Chemical Research, Vol. 50, Issue 1 https://doi.org/10.1021/acs.accounts.6b00405	journal	December 2016
S ₃ State of the O ₂ -Evolving Complex of Photosystem II: Insights from QM/MM, EXAFS, and Femtosecond X-ray Diffraction Askerka, Mikhail; Wang, Jimin; Vinyard, David J. Biochemistry, Vol. 55, Issue 7 https://doi.org/10.1021/acs.biochem.6b00041	journal	February 2016
Characterizing the proton loading site in cytochrome c oxidase Lu, J.; Gunner, M. R. Proceedings of the National Academy of Sciences, Vol. 111, Issue 34 https://doi.org/10.1073/pnas.1407187111	journal	August 2014
Proton-Coupled Electron Transfer During the S-State Transitions of the Oxygen-Evolving Complex of Photosystem II Amin, Muhamed; Vogt, Leslie; Szejgis, Witold The Journal of Physical Chemistry B, Vol. 119, Issue 24 https://doi.org/10.1021/jp510948e	journal	December 2014
Access channels and methanol binding site to the CaMn4 cluster in Photosystem II based on solvent accessibility simulations, with implications for substrate water access Ho, Felix M.; Styring, Stenbjörn Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1777, Issue 2 https://doi.org/10.1016/j.bbabio.2007.08.009	journal	February 2008
Realistic Simulations of Proton Transport along the Gramicidin Channel: Demonstrating the Importance of Solvation Effects Braun-Sand, Sonja; Burykin, Anton; Chu, Zhen Tao The Journal of Physical Chemistry B, Vol. 109, Issue 1 https://doi.org/10.1021/jp0465783	journal	January 2005
MDAnalysis: A toolkit for the analysis of molecular dynamics simulations Michaud-Agrawal, Naveen; Denning, Elizabeth J.; Woolf, Thomas B. Journal of Computational Chemistry, Vol. 32, Issue 10 https://doi.org/10.1002/jcc.21787	journal	April 2011
COOPERATION OF CHARGES IN PHOTOSYNTHETIC O ₂ EVOLUTION–I. A LINEAR FOUR STEP MECHANISM Kok, Bessel; Forbush, Bliss; McGLOIN, Marion Photochemistry and Photobiology, Vol. 11, Issue 6 https://doi.org/10.1111/j.1751-1097.1970.tb06017.x	journal	June 1970
Monitoring Proton Release during Photosynthetic Water Oxidation in Photosystem II by Means of Isotope-Edited Infrared Spectroscopy Suzuki, Hiroyuki; Sugiura, Miwa; Noguchi, Takumi Journal of the American Chemical Society, Vol. 131, Issue 22 https://doi.org/10.1021/ja901696m	journal	June 2009
MCCE2: Improving protein p K _a calculations with extensive side chain rotamer sampling Song, Yifan; Mao, Junjun; Gunner, M. R. Journal of Computational Chemistry https://doi.org/10.1002/jcc.21222	journal	January 2009
Ammonia binding to the oxygen-evolving complex of photosystem II identifies the solvent-exchangeable oxygen bridge ( -oxo) of the manganese tetramer Perez Navarro, M.; Ames, W. M.; Nilsson, H. Proceedings of the National Academy of Sciences, Vol. 110, Issue 39 https://doi.org/10.1073/pnas.1304334110	journal	September 2013
Quantum Mechanics/Molecular Mechanics Study of the Catalytic Cycle of Water Splitting in Photosystem II Sproviero, Eduardo M.; Gascón, José A.; McEvoy, James P. Journal of the American Chemical Society, Vol. 130, Issue 11 https://doi.org/10.1021/ja076130q	journal	March 2008
D1-S169A Substitution of Photosystem II Perturbs Water Oxidation Ghosh, Ipsita; Banerjee, Gourab; Kim, Christopher J. Biochemistry, Vol. 58, Issue 10 https://doi.org/10.1021/acs.biochem.8b01184	journal	February 2019
Evidence from FTIR Difference Spectroscopy That D1-Asp61 Influences the Water Reactions of the Oxygen-Evolving Mn ₄ CaO ₅ Cluster of Photosystem II Debus, Richard J. Biochemistry, Vol. 53, Issue 18 https://doi.org/10.1021/bi500309f	journal	April 2014
OpenMM 7: Rapid development of high performance algorithms for molecular dynamics Eastman, Peter; Swails, Jason; Chodera, John D. PLOS Computational Biology, Vol. 13, Issue 7 https://doi.org/10.1371/journal.pcbi.1005659	journal	July 2017
Substitution of the D1-Asn87 site in photosystem II of cyanobacteria mimics the chloride-binding characteristics of spinach photosystem II Banerjee, Gourab; Ghosh, Ipsita; Kim, Christopher J. Journal of Biological Chemistry, Vol. 293, Issue 7 https://doi.org/10.1074/jbc.M117.813170	journal	February 2018
Role of the O4 Channel in Photosynthetic Water Oxidation as Revealed by Fourier Transform Infrared Difference and Time-Resolved Infrared Analysis of the D1-S169A Mutant Shimada, Yuichiro; Kitajima-Ihara, Tomomi; Nagao, Ryo The Journal of Physical Chemistry B, Vol. 124, Issue 8 https://doi.org/10.1021/acs.jpcb.9b11946	journal	February 2020
Structures of the intermediates of Kok’s photosynthetic water oxidation clock Kern, Jan; Chatterjee, Ruchira; Young, Iris D. Nature, Vol. 563, Issue 7731 https://doi.org/10.1038/s41586-018-0681-2	journal	November 2018
On Ammonia Binding to the Oxygen-Evolving Complex of Photosystem II: A Quantum Chemical Study Schraut, Johannes; Kaupp, Martin Chemistry - A European Journal, Vol. 20, Issue 24 https://doi.org/10.1002/chem.201304464	journal	May 2014
Molecular simulation and modeling of complex I Hummer, Gerhard; Wikström, Mårten Biochimica et Biophysica Acta (BBA) - Bioenergetics, Vol. 1857, Issue 7 https://doi.org/10.1016/j.bbabio.2016.01.005	journal	July 2016
Dynamic water bridging and proton transfer at a surface carboxylate cluster of photosystem II Kemmler, Lukas; Ibrahim, Mohamed; Dobbek, Holger Physical Chemistry Chemical Physics, Vol. 21, Issue 45 https://doi.org/10.1039/C9CP03926K	journal	January 2019

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Title: Proton exit pathways surrounding the oxygen evolving complex of photosystem II

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