Quantum refinement of DNA X-ray structures

Grant number: DE140100550 | Funding period: 2014 - 2017



DNA carries the genetic map of life and refinement of its x-ray structures is a key tool to understand its functions. Standard refinement, however, relies strongly on empirical geometry constraints, and it is known that these can induce unphysical features. Quantum mechanical (QM) methods have now evolved to a level that offers an intriguing way out of this dilemma. In this project, state-of-the-art QM methods will be applied to DNA x-ray structures, and a unique quantum refinement scheme will be developed. Such a scheme will provide crystallographers with a new tool to determine DNA structures with greater accuracy and it will offer benefits to many areas of the life sciences that depend on..

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