Relative energies among S3 intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S2 to S3 transition
出版年份 2022 全文链接
标题
Relative energies among S3 intermediates in the photosystem II revealed by DLPNO coupled cluster and hybrid DFT calculations. Possible pathways of water insertion in the S2 to S3 transition
作者
关键词
-
出版物
CHEMICAL PHYSICS LETTERS
Volume 793, Issue -, Pages 139439
出版商
Elsevier BV
发表日期
2022-02-04
DOI
10.1016/j.cplett.2022.139439
参考文献
相关参考文献
注意:仅列出部分参考文献,下载原文获取全部文献信息。- CaMn 3 IV O 4 Cubane Models of the Oxygen‐Evolving Complex: Spin Ground States S
- (2021) Heui Beom Lee et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Redox Isomerism in the S 3 State of the Oxygen‐Evolving Complex Resolved by Coupled Cluster Theory
- (2021) Maria Drosou et al. CHEMISTRY-A EUROPEAN JOURNAL
- Current Understanding of the Mechanism of Water Oxidation in Photosystem II and Its Relation to XFEL Data
- (2020) Nicholas Cox et al. Annual Review of Biochemistry
- Untangling the sequence of events during the S2 → S3 transition in photosystem II and implications for the water oxidation mechanism
- (2020) Mohamed Ibrahim et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Arrested substrate binding resolves catalytic intermediates in higher‐plant water oxidation
- (2020) Georgia Zahariou et al. ANGEWANDTE CHEMIE-INTERNATIONAL EDITION
- Pulse EPR Spectroscopic Characterization of the S3 State of the Oxygen-Evolving Complex of Photosystem II Isolated from Synechocystis
- (2020) David A. Marchiori et al. BIOCHEMISTRY
- Spin, Valence, and Structural Isomerism in the S3 State of the Oxygen-Evolving Complex of Photosystem II as a Manifestation of Multimetallic Cooperativity
- (2019) Hiroshi Isobe et al. Journal of Chemical Theory and Computation
- Temperature dependence of the high-spin S2 to S3 transition in Photosystem II: Mechanistic consequences
- (2019) Alain Boussac BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS
- Early Binding of Substrate Oxygen Is Responsible for a Spectroscopically Distinct S2 State in Photosystem II
- (2019) Yulia Pushkar et al. Journal of Physical Chemistry Letters
- Five-coordinate MnIV intermediate in the activation of nature’s water splitting cofactor
- (2019) Maria Chrysina et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Domain-based local pair natural orbital CCSD(T) calculations of six different S1 structures of oxygen evolving complex of photosystem II. Proposal of multi-intermediate models for the S1 state
- (2019) K. Miyagawa et al. CHEMICAL PHYSICS LETTERS
- Domain-based local pair natural orbital CCSD(T) calculations of fourteen different S2 intermediates for water oxidation in the Kok cycle of OEC of PSII. Re-visit to one LS-two HS model for the S2 state
- (2019) K. Miyagawa et al. CHEMICAL PHYSICS LETTERS
- An oxyl/oxo mechanism for oxygen-oxygen coupling in PSII revealed by an x-ray free-electron laser
- (2019) Michihiro Suga et al. SCIENCE
- The low spin - high spin equilibrium in the S 2 -state of the water oxidizing enzyme
- (2018) Alain Boussac et al. BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS
- Nonadiabatic one-electron transfer mechanism for the O–O bond formation in the oxygen-evolving complex of photosystem II
- (2018) Mitsuo Shoji et al. CHEMICAL PHYSICS LETTERS
- Model of the Oxygen Evolving Complex Which Is Highly Predisposed to O–O Bond Formation
- (2018) Yulia Pushkar et al. Journal of Physical Chemistry Letters
- The S2 to S3 transition for water oxidation in PSII (photosystem II), revisited
- (2018) Per E. M. Siegbahn PHYSICAL CHEMISTRY CHEMICAL PHYSICS
- Concerted bond switching mechanism coupled with one-electron transfer for the oxygen-oxygen bond formation in the oxygen-evolving complex of photosystem II
- (2018) Mitsuo Shoji et al. CHEMICAL PHYSICS LETTERS
- Evidence of O–O Bond Formation in the Final Metastable S3 State of Nature’s Water Oxidizing Complex Implying a Novel Mechanism of Water Oxidation
- (2018) Thomas A Corry et al. Journal of Physical Chemistry Letters
- Structures of the intermediates of Kok’s photosynthetic water oxidation clock
- (2018) Jan Kern et al. NATURE
- A new near-linear scaling, efficient and accurate, open-shell domain-based local pair natural orbital coupled cluster singles and doubles theory
- (2017) Masaaki Saitow et al. JOURNAL OF CHEMICAL PHYSICS
- Monitoring the Reaction Process During the S2 → S3 Transition in Photosynthetic Water Oxidation Using Time-Resolved Infrared Spectroscopy
- (2017) Hiroki Sakamoto et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
- Software update: the ORCA program system, version 4.0
- (2017) Frank Neese Wiley Interdisciplinary Reviews-Computational Molecular Science
- Mechanism of Water Delivery to the Active Site of Photosystem II along the S2 to S3 Transition
- (2016) Matteo Capone et al. Journal of Physical Chemistry Letters
- Electron transfer pathways from the S 2 -states to the S 3 -states either after a Ca 2+ /Sr 2+ or a Cl − /I − exchange in Photosystem II from Thermosynechococcus elongatus
- (2015) Alain Boussac et al. BIOCHIMICA ET BIOPHYSICA ACTA-BIOENERGETICS
- QM/MM study of the S2 to S3 transition reaction in the oxygen-evolving complex of photosystem II
- (2015) Mitsuo Shoji et al. CHEMICAL PHYSICS LETTERS
- Chemical Equilibrium Models for the S3 State of the Oxygen-Evolving Complex of Photosystem II
- (2015) Hiroshi Isobe et al. INORGANIC CHEMISTRY
- Metal oxidation states in biological water splitting
- (2015) Vera Krewald et al. Chemical Science
- NTChem: A high-performance software package for quantum molecular simulation
- (2014) Takahito Nakajima et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Electronic structure of the oxygen-evolving complex in photosystem II prior to O-O bond formation
- (2014) N. Cox et al. SCIENCE
- Structural Changes of the Oxygen-evolving Complex in Photosystem II during the Catalytic Cycle
- (2013) Carina Glöckner et al. JOURNAL OF BIOLOGICAL CHEMISTRY
- An efficient and near linear scaling pair natural orbital based local coupled cluster method
- (2013) Christoph Riplinger et al. JOURNAL OF CHEMICAL PHYSICS
- Theoretical illumination of water-inserted structures of the CaMn4O5 cluster in the S2 and S3 states of oxygen-evolving complex of photosystem II: full geometry optimizations by B3LYP hybrid density functional
- (2012) H. Isobe et al. DALTON TRANSACTIONS
- Synthetic model of the asymmetric [Mn3CaO4] cubane core of the oxygen-evolving complex of photosystem II
- (2012) S. Mukherjee et al. PROCEEDINGS OF THE NATIONAL ACADEMY OF SCIENCES OF THE UNITED STATES OF AMERICA
- Labile electronic and spin states of the CaMn4O5 cluster in the PSII system refined to the 1.9 Å X-ray resolution. UB3LYP computational results
- (2011) Keita Kanda et al. CHEMICAL PHYSICS LETTERS
- Crystal structure of oxygen-evolving photosystem II at a resolution of 1.9 Å
- (2011) Yasufumi Umena et al. NATURE
- The Mechanism of Water Oxidation: From Electrolysis via Homogeneous to Biological Catalysis
- (2010) Holger Dau et al. ChemCatChem
- Theory of chemical bonds in metalloenzymes. XV. Local singlet and triplet diradical mechanisms for radical coupling reactions in the oxygen evolution complex
- (2010) Kizashi Yamaguchi et al. INTERNATIONAL JOURNAL OF QUANTUM CHEMISTRY
- Quantum Mechanics/Molecular Mechanics Study of the Catalytic Cycle of Water Splitting in Photosystem II
- (2008) Eduardo M. Sproviero et al. JOURNAL OF THE AMERICAN CHEMICAL SOCIETY
Find the ideal target journal for your manuscript
Explore over 38,000 international journals covering a vast array of academic fields.
SearchCreate your own webinar
Interested in hosting your own webinar? Check the schedule and propose your idea to the Peeref Content Team.
Create Now