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The Programs (which include both the software and documentation) contain proprietary information of Oracle Corporation; they are provided under a license agreement containing restrictions on use and disclosure and are also protected by copyright, patent and other intellectual and industrial property laws. Reverse engineering, disassembly or decompilation of(More)
This paper reports computational studies of substrate water binding to the oxygen-evolving centre (OEC) of photosystem II (PSII), completely ligated by amino acid residues, water, hydroxide and chloride. The calculations are based on quantum mechanics/molecular mechanics hybrid models of the OEC of PSII, recently developed in conjunction with the X-ray(More)
HP's StoreAll with Express Query is a scalable commercial file archiving product that offers sophisticated file metadata management and search capabilities [3]. A new REST API enables fast, efficient searching to find all files that meet a given set of metadata criteria and the ability to tag files with custom metadata fields. The product brings together(More)
The medium chain triglyceride (MCT) ketogenic diet is a major treatment of drug-resistant epilepsy but is problematic, particularly in adults, because of poor tolerability. Branched derivatives of octanoic acid (OA), a medium chain fat provided in the diet have been suggested as potential new treatments for drug-resistant epilepsy, but the structural basis(More)
The capabilities and limitations of the Becke-3-Lee-Yang-Parr (B3LYP) hybrid density functional are investigated as applied to studies of mixed-valent multinuclear oxomanganese complexes. Benchmark calculations involve the analysis of structural, electronic and magnetic properties of di-, tri- and tetra-nuclear Mn complexes, previously characterized both(More)
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