Computational studies of the O(2)-evolving complex of photosystem II and biomimetic oxomanganese complexes.

ABSTRACT: In recent years, there has been considerable interest in studies of catalytic metal clusters in metalloproteins based on Density Functional Theory (DFT) quantum mechanics/molecular mechanics (QM/MM) hybrid methods. These methods explicitly include the perturbational influence of the surrounding protein environment on the structural/functional properties of the catalytic centers. In conjunction with recent breakthroughs in X-ray crystallography and advances in spectroscopic and biophysical studies, computational chemists are trying to understand the structural and mechanistic properties of the oxygen-evolving complex (OEC) embedded in photosystem II (PSII). Recent studies include the development of DFT-QM/MM computational models of the Mn(4)Ca cluster, responsible for photosynthetic water o

SUBMITTER: Sproviero EM 

PROVIDER: S-EPMC2350217 | biostudies-literature | 2008 Feb

REPOSITORIES: biostudies-literature