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Hydration preferences for Mn 4 Ca cluster models of Photosystem II: location of potential substrate-water binding sites

Date

Authors

Petrie, Simon

Stranger, Robert

Pace, Ronald

Publisher

Wiley-VCH Verlag GMBH

Abstract

Density functional theory calculations are reported on a set of three model structures of the Mn4Ca cluster in the water-oxidizing complex of Photosystem II (PSII), which share the structural formula [CaMn 4C9H10N2O16] q+•(H2O)n (q=-1, 0, 1, 2, 3; n=0-7

Keywords

Keywords: Density-functional calculations; Metallo-proteins; Mixed-valent compounds; Photosystem II; water chemistry; Atoms; Binding energy; Biochemistry; Calcium; Crystal atomic structure; Density functional theory; Earthquake resistance; Enzymes; Hydration; Hydro density functional calculations; metalloproteins; mixed-valent compounds; photosystem II; water chemistry

URI

http://hdl.handle.net/1885/60975

Collections

ANU Research Publications

Source

Chemistry, A European Journal

Type

Journal article

DOI

10.1002/chem.201001132

Restricted until

2037-12-31

Downloads

File

Description

01_Petrie_Hydration_preferences_for_Mn_4_2010.pdf (1.04 MB)