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Understanding the role that metal ions play in biological and material processes is critical to addressing a number of diseases and problems facing society today. There have been a number of studies that have begun to approach this concern from a myriad of different perspectives. However, there is still a considerable lack of understanding concerning the mechanisms and structures of metal-related problems, specifically biological and medical-related issues. Understanding the mechanism of ingestion and uptake of metals into the human body is critical to addressing many diseases such as Alzheimer's and certain types of cancers. Using computational techniques, this work adds to the overall understanding of metal interactions with proteins by focusing on metal ion interactions with the amino acid, histidine, one of the most common sites of metal attachment. In this work, the geometries of single and dual histidines attached to Ni |
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