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..View full description
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Jeffrey R Reimers, Dwi Panduwinata, Johan Visser, Yiing Chin, Chunguang Tang, Lars Goerigk, Michael J Ford, Maxine Baker, Tze Jing Sum, Michiel JJ Coenen, Bas LM Hendriksen, Johannes AAW Elemans, Noel S Hush, Maxwell J Crossley
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Jeffrey R Reimers, Dwi Panduwinata, Johan Visser, Yiing Chin, Chunguang Tang, Lars Goerigk, Michael J Ford, Maxine Sintic, Tze-Jing Sum, Michiel JJ Coenen, Bas LM Hendriksen, Johannes AAW Elemans, Noel S Hush, Maxwell J Crossley