TDFTBBC

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

 Coordinatore UNIVERSITEIT LEIDEN 

 Organization address address: RAPENBURG 70
city: LEIDEN
postcode: 2300 RA

contact info
Nome: Tonnis
Cognome: Brouwer
Email: send email
Telefono: +31 715273149
Fax: +31 715275269

 Nazionalità Coordinatore Netherlands [NL]
 Totale costo 162˙335 €
 EC contributo 162˙335 €
 Programma FP7-PEOPLE
Specific programme "People" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)
 Code Call FP7-PEOPLE-2009-IIF
 Funding Scheme MC-IIF
 Anno di inizio 2010
 Periodo (anno-mese-giorno) 2010-06-14   -   2012-06-13

 Partecipanti

# participant  country  role  EC contrib. [€] 
1    UNIVERSITEIT LEIDEN

 Organization address address: RAPENBURG 70
city: LEIDEN
postcode: 2300 RA

contact info
Nome: Tonnis
Cognome: Brouwer
Email: send email
Telefono: +31 715273149
Fax: +31 715275269

NL (LEIDEN) coordinator 162˙335.20

Mappa


 Word cloud

Esplora la "nuvola delle parole (Word Cloud) per avere un'idea di massima del progetto.

functional    neugebauer    computational    theoretical    tools    transfer    pathways    software    charge    density    group   

 Obiettivo del progetto (Objective)

'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.'

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