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Title: Significance of hydrogen bonding networks in the proton-coupled electron transfer reactions of photosystem II from a quantum-mechanics perspective

Abstract

All quantum-mechanical calculations provide insights into the effect of the hydrogen bonding network on the proton-coupled electron transfer at Y Zand Y Din photosystem II.

Authors:
 [1];  [2];  [3];  [4];  [5]; ORCiD logo [1]
  1. State Key Laboratory of High Performance Ceramics and Superfine Microstructure; Shanghai Institute of Ceramics; Chinese Academy of Sciences; Shanghai 201899; China
  2. National Key Laboratory of Shock Wave and Detonation Physics; Institute of Fluid Physics; China Academy of Engineering Physics; Mianyang 621900; China
  3. Joint Key Laboratory of the Ministry of Education; Institute of Applied Physics and Materials Engineering; University of Macau; Taipa; China
  4. Department of Physics; Applied Physics, and Astronomy; Rensselaer Polytechnic Institute; Troy; USA
  5. Department of Chemistry and Chemical Biology and The Baruch ’60 Center for Biochemical Solar Energy Research; Rensselaer Polytechnic Institute; Troy; USA
Publication Date:
Research Org.:
Rensselaer Polytechnic Inst., Troy, NY (United States)
Sponsoring Org.:
USDOE Office of Science (SC)
OSTI Identifier:
1609809
DOE Contract Number:  
FG02-07ER15903
Resource Type:
Journal Article
Journal Name:
Physical Chemistry Chemical Physics. PCCP (Print)
Additional Journal Information:
Journal Volume: 21; Journal Issue: 17; Journal ID: ISSN 1463-9076
Publisher:
Royal Society of Chemistry
Country of Publication:
United States
Language:
English
Subject:
Chemistry; Physics

Citation Formats

Chai, Jun, Zheng, Zhaoyang, Pan, Hui, Zhang, Shengbai, Lakshmi, K. V., and Sun, Yi-Yang. Significance of hydrogen bonding networks in the proton-coupled electron transfer reactions of photosystem II from a quantum-mechanics perspective. United States: N. p., 2019. Web. doi:10.1039/c9cp00868c.
Chai, Jun, Zheng, Zhaoyang, Pan, Hui, Zhang, Shengbai, Lakshmi, K. V., & Sun, Yi-Yang. Significance of hydrogen bonding networks in the proton-coupled electron transfer reactions of photosystem II from a quantum-mechanics perspective. United States. https://doi.org/10.1039/c9cp00868c
Chai, Jun, Zheng, Zhaoyang, Pan, Hui, Zhang, Shengbai, Lakshmi, K. V., and Sun, Yi-Yang. Tue . "Significance of hydrogen bonding networks in the proton-coupled electron transfer reactions of photosystem II from a quantum-mechanics perspective". United States. https://doi.org/10.1039/c9cp00868c.
@article{osti_1609809,
title = {Significance of hydrogen bonding networks in the proton-coupled electron transfer reactions of photosystem II from a quantum-mechanics perspective},
author = {Chai, Jun and Zheng, Zhaoyang and Pan, Hui and Zhang, Shengbai and Lakshmi, K. V. and Sun, Yi-Yang},
abstractNote = {All quantum-mechanical calculations provide insights into the effect of the hydrogen bonding network on the proton-coupled electron transfer at YZand YDin photosystem II.},
doi = {10.1039/c9cp00868c},
url = {https://www.osti.gov/biblio/1609809}, journal = {Physical Chemistry Chemical Physics. PCCP (Print)},
issn = {1463-9076},
number = 17,
volume = 21,
place = {United States},
year = {2019},
month = {1}
}

Works referenced in this record:

Water-Splitting Chemistry of Photosystem II
journal, November 2006


Manganese Compounds as Water-Oxidizing Catalysts: From the Natural Water-Oxidizing Complex to Nanosized Manganese Oxide Structures
journal, January 2016


The Artificial Leaf
journal, January 2012


Proton-Coupled Electron Transfer
journal, November 2007


The Possible Role of Proton-Coupled Electron Transfer (PCET) in Water Oxidation by Photosystem II
journal, July 2007


Free radicals under control
journal, April 2014


Biochemistry and Theory of Proton-Coupled Electron Transfer
journal, January 2014


Light-induced structural changes and the site of O=O bond formation in PSII caught by XFEL
journal, February 2017


Structures of the intermediates of Kok’s photosynthetic water oxidation clock
journal, November 2018


Structural Dynamics of the Oxygen-Evolving Complex of Photosystem II in Water-Splitting Action
journal, April 2018


Inorganic Materials as Catalysts for Photochemical Splitting of Water
journal, January 2008


Solar Fuels via Artificial Photosynthesis
journal, December 2009


A bioinspired redox relay that mimics radical interactions of the Tyr–His pairs of photosystem II
journal, February 2014


A synthetic Mn4Ca-cluster mimicking the oxygen-evolving center of photosynthesis
journal, May 2015


Quantum design of photosynthesis for bio-inspired solar-energy conversion
journal, March 2017


Controlling Proton-Coupled Electron Transfer in Bioinspired Artificial Photosynthetic Relays
journal, October 2018


Bias-free photoelectrochemical water splitting with photosystem II on a dye-sensitized photoanode wired to hydrogenase
journal, September 2018


A bioinspired soluble manganese cluster as a water oxidation electrocatalyst with low overpotential
journal, November 2017


Crystal structure of photosystem II from Synechococcus elongatus at 3.8 Å resolution
journal, February 2001


Crystal structure of oxygen-evolving photosystem II from Thermosynechococcus vulcanus at 3.7-A resolution
journal, December 2002


Architecture of the Photosynthetic Oxygen-Evolving Center
journal, March 2004


Cyanobacterial photosystem II at 2.9-Å resolution and the role of quinones, lipids, channels and chloride
journal, February 2009


Structure of Sr-substituted photosystem II at 2.1 A resolution and its implications in the mechanism of water oxidation
journal, February 2013


Structure of photosystem II and substrate binding at room temperature
journal, November 2016


Crystal structure of oxygen-evolving photosystem II at a resolution of 1.9 Å
journal, April 2011


Native structure of photosystem II at 1.95 Å resolution viewed by femtosecond X-ray pulses
journal, November 2014


Mn 4 Ca Cluster in Photosynthesis: Where and How Water is Oxidized to Dioxygen
journal, March 2014


Spectroscopic Evidence for the Symmetric Location of Tyrosines D and Z in Photosystem II.
journal, March 1995


The stable tyrosyl radical in Photosystem II: why D?
journal, April 2004


Two tyrosines that changed the world: Interfacing the oxidizing power of photochemistry to water splitting in photosystem II
journal, January 2012


Structure-based mechanism of photosynthetic water oxidation
journal, January 2004


Mechanism of photosynthetic water oxidation: combining biophysical studies of photosystem II with inorganic model chemistry
journal, January 2001


Two Redox-Active β-Carotene Molecules in Photosystem II
journal, August 2003


Short Hydrogen Bond between Redox-Active Tyrosine Y Z and D1-His190 in the Photosystem II Crystal Structure
journal, November 2011


Mechanism of tyrosine D oxidation in Photosystem II
journal, April 2013


Rapid formation of the stable tyrosyl radical in photosystem II
journal, November 2001


Microsolvation of the Redox-Active Tyrosine-D in Photosystem II: Correlation of Energetics with EPR Spectroscopy and Oxidation-Induced Proton Transfer
journal, January 2019


Function of Tyrosine Z in Water Oxidation by Photosystem II:  Electrostatical Promotor Instead of Hydrogen Abstractor
journal, January 1998


Generalized Gradient Approximation Made Simple
journal, October 1996


Efficiency of ab-initio total energy calculations for metals and semiconductors using a plane-wave basis set
journal, July 1996


From ultrasoft pseudopotentials to the projector augmented-wave method
journal, January 1999


Structure of the catalytic, inorganic core of oxygen-evolving photosystem II at 1.9Å resolution
journal, July 2011


Electron-energy-loss spectra and the structural stability of nickel oxide: An LSDA+U study
journal, January 1998


Screened Coulomb interactions of localized electrons in transition metals and transition-metal oxides
journal, October 2012


Asparagine and glutamine: using hydrogen atom contacts in the choice of side-chain amide orientation 1 1Edited by J. Thornton
journal, January 1999


First-principles calculations for point defects in solids
journal, March 2014


Proton-Coupled Electron Transfer from Tyrosine: A Strong Rate Dependence on Intramolecular Proton Transfer Distance
journal, August 2011