QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II

Eduardo M. Sproviero; Katherine Shinopoulos; Jose A. Gascon; James P. McEvoy; Gary W. Brudvig; Victor S. Batista

doi:10.1098/rstb.2007.2210

QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II

Eduardo M. Sproviero
, Katherine Shinopoulos
, Jose A. Gascon
, James P. McEvoy
, Gary W. Brudvig
, Victor S. Batista

Research output: Contribution to journal › Article › peer-review

Original language	English
Pages (from-to)	1149-1156
Number of pages	8
Journal	Philosophical Transactions of the Royal Society of London B: Biological Sciences
Volume	363
Issue number	1494
Early online date	29 Oct 2007
DOIs	https://doi.org/10.1098/rstb.2007.2210
Publication status	Published - 27 Mar 2008

Keywords

oxomanganese complexes
photosystem II
oxygen evolution
photosynthesis
quantum mechanics/molecular mechanics
density functional theory
DENSITY-FUNCTIONAL THEORY
MN OXIDATION-STATES
MANGANESE CLUSTER
O-2-EVOLVING COMPLEX
DIMANGANESE COMPLEXES
TRANSITION SERIES
OXIDIZING COMPLEX
OXO EXCHANGE
S-2 STATE
MECHANISM

Access to Document

10.1098/rstb.2007.2210

http://rstb.royalsocietypublishing.org/content/363/1494/1149

Cite this

@article{58d7f0d166db4080ae140a120ca13d4f,

title = "QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II",

keywords = "oxomanganese complexes, photosystem II, oxygen evolution, photosynthesis, quantum mechanics/molecular mechanics, density functional theory, DENSITY-FUNCTIONAL THEORY, MN OXIDATION-STATES, MANGANESE CLUSTER, O-2-EVOLVING COMPLEX, DIMANGANESE COMPLEXES, TRANSITION SERIES, OXIDIZING COMPLEX, OXO EXCHANGE, S-2 STATE, MECHANISM",

author = "Sproviero, \{Eduardo M.\} and Katherine Shinopoulos and Gascon, \{Jose A.\} and McEvoy, \{James P.\} and Brudvig, \{Gary W.\} and Batista, \{Victor S.\}",

year = "2008",

month = mar,

day = "27",

doi = "10.1098/rstb.2007.2210",

language = "English",

volume = "363",

pages = "1149--1156",

journal = "Philosophical Transactions of the Royal Society of London B: Biological Sciences",

issn = "0962-8436",

publisher = "Royal Society Publishing",

number = "1494",

}

QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II. / Sproviero, Eduardo M.; Shinopoulos, Katherine; Gascon, Jose A. et al.
In: Philosophical Transactions of the Royal Society of London B: Biological Sciences, Vol. 363, No. 1494, 27.03.2008, p. 1149-1156.

Research output: Contribution to journal › Article › peer-review

TY - JOUR

T1 - QM/MM computational studies of substrate water binding to the oxygen-evolving centre of photosystem II

AU - Sproviero, Eduardo M.

AU - Shinopoulos, Katherine

AU - Gascon, Jose A.

AU - McEvoy, James P.

AU - Brudvig, Gary W.

AU - Batista, Victor S.

PY - 2008/3/27

Y1 - 2008/3/27

KW - oxomanganese complexes

KW - photosystem II

KW - oxygen evolution

KW - photosynthesis

KW - quantum mechanics/molecular mechanics

KW - density functional theory

KW - DENSITY-FUNCTIONAL THEORY

KW - MN OXIDATION-STATES

KW - MANGANESE CLUSTER

KW - O-2-EVOLVING COMPLEX

KW - DIMANGANESE COMPLEXES

KW - TRANSITION SERIES

KW - OXIDIZING COMPLEX

KW - OXO EXCHANGE

KW - S-2 STATE

KW - MECHANISM

U2 - 10.1098/rstb.2007.2210

DO - 10.1098/rstb.2007.2210

M3 - Article

SN - 0962-8436

VL - 363

SP - 1149

EP - 1156

JO - Philosophical Transactions of the Royal Society of London B: Biological Sciences

JF - Philosophical Transactions of the Royal Society of London B: Biological Sciences

IS - 1494

ER -