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Taking DFT Beyond the Boundaries of Chemistry: Solvation and Charge Transport in Biology


I propose to study the charge transport properties of DNA using beyond the state-of-the-art computational tools. The charge transfer is a highly competitive phenomenon, involving multiple pathways. Such competition is at the base of the regulatory machinery of many biological processes. For the first time, the proposed software implementation will provide a systematic and analytical tool to calculate and predict biology's complex charge transfer pathways. With this proposal, I am seeking funding to carry out two years of scientific research in the Neugebauer group at the Chemistry Department of Leiden University, The Netherlands. This choice is driven by the outstanding record of Dr. Neugebauer. He has carried out the most extensive research and developments in subsystem Density Functional Theory in the past decade, publishing close to 50 peer-reviewed journal articles on that subject, including the investigation of charge transfer problems as well as vibronic couplings. Presently, his group is the only one in Europe with the available theoretical foundations that allow the implementation of this proposal. Given the broad applicability and high potential for accuracy of the proposed computational tools, they will be coded in the Amsterdam Density Functional (ADF) software. This new implementation is challenging and will involve the solution of a number of theoretical problems. In the proposal these problems are extensively analyzed and their solutions are outlined.

Call for proposal

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EU contribution
€ 162 335,20
2311 EZ Leiden

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West-Nederland Zuid-Holland Agglomeratie Leiden en Bollenstreek
Activity type
Higher or Secondary Education Establishments
Administrative Contact
Tonnis Brouwer
Total cost
No data