QM/MM methods for biomolecular systems
HM Senn, W Thiel - Angewandte Chemie International Edition, 2009 - Wiley Online Library
Two are better than one: Quantum mechanics/molecular mechanics (QM/MM) methods are
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …
the state‐of‐the‐art computational technique for treating reactive and other “electronic” …
Photosynthetic energy conversion: natural and artificial
J Barber - Chemical Society Reviews, 2009 - pubs.rsc.org
Photosystem II (PSII) is the water splitting enzyme of photosynthesis. Its appearance during
evolution dramatically changed the chemical composition of our planet and set in motion an …
evolution dramatically changed the chemical composition of our planet and set in motion an …
From natural to artificial photosynthesis
Demand for energy is projected to increase at least twofold by mid-century relative to the
present global consumption because of predicted population and economic growth. This …
present global consumption because of predicted population and economic growth. This …
Missing pieces in the puzzle of biological water oxidation
DA Pantazis - ACS Catalysis, 2018 - ACS Publications
The sunlight-powered oxidation of water by photosystem II (PSII) of algae, plants, and
cyanobacteria underpins the energy conversion processes that sustain most life on our …
cyanobacteria underpins the energy conversion processes that sustain most life on our …
The dynamics of photosynthesis
S Eberhard, G Finazzi, FA Wollman - Annual review of genetics, 2008 - annualreviews.org
Despite recent elucidation of the three-dimensional structure of major photosynthetic
complexes, our understanding of light energy conversion in plant chloroplasts and …
complexes, our understanding of light energy conversion in plant chloroplasts and …
Structures and Energetics for O2 Formation in Photosystem II
PEM Siegbahn - Accounts of Chemical Research, 2009 - ACS Publications
Water oxidation, forming O2 from water and sunlight, is a fundamental process for life on
earth. In nature, the enzyme photosystem II (PSII) catalyzes this reaction. The oxygen …
earth. In nature, the enzyme photosystem II (PSII) catalyzes this reaction. The oxygen …
Proton-coupled electron transfer in solution, proteins, and electrochemistry
S Hammes-Schiffer, AV Soudackov - The Journal of Physical …, 2008 - ACS Publications
Recent advances in the theoretical treatment of proton-coupled electron transfer (PCET)
reactions are reviewed. These reactions play an important role in a wide range of biological …
reactions are reviewed. These reactions play an important role in a wide range of biological …
The manganese complex of photosystem II in its reaction cycle—basic framework and possible realization at the atomic level
H Dau, M Haumann - Coordination Chemistry Reviews, 2008 - Elsevier
Photosynthetic water oxidation proceeds at a pentanuclear Mn4Ca complex bound to amino
acid residues in the interior of photosystem II (PSII). It involves the binding of two water …
acid residues in the interior of photosystem II (PSII). It involves the binding of two water …
Quantum mechanics/molecular mechanics study of the catalytic cycle of water splitting in photosystem II
This paper investigates the mechanism of water splitting in photosystem II (PSII) as
described by chemically sensible models of the oxygen-evolving complex (OEC) in the S0 …
described by chemically sensible models of the oxygen-evolving complex (OEC) in the S0 …
Critical computational analysis illuminates the reductive-elimination mechanism that activates nitrogenase for N2 reduction
S Raugei, LC Seefeldt… - Proceedings of the …, 2018 - National Acad Sciences
Recent spectroscopic, kinetic, photophysical, and thermodynamic measurements show
activation of nitrogenase for N2→ 2NH3 reduction involves the reductive elimination (re) of …
activation of nitrogenase for N2→ 2NH3 reduction involves the reductive elimination (re) of …