EASTFE3

"Efficient and accurate simulation techniques for free energies, enthalpies and entropies"

Coordinatore	UNIVERSITAET FUER BODENKULTUR WIEN    more Spiacenti, non ci sono informazioni su questo coordinatore. Contattare Fabio per maggiori infomrazioni, grazie.
Nazionalità Coordinatore	Austria [AT]
Totale costo	1˙485˙615 €
EC contributo	1˙485˙615 €
Programma	FP7-IDEAS-ERC Specific programme: "Ideas" implementing the Seventh Framework Programme of the European Community for research, technological development and demonstration activities (2007 to 2013)
Code Call	ERC-2010-StG_20091118
Funding Scheme	ERC-SG
Anno di inizio	2011
Periodo (anno-mese-giorno)	2011-01-01   -   2015-12-31

 Partecipanti

#	participant	country	role	EC contrib. [€]
1	UNIVERSITAET FUER BODENKULTUR WIEN  Organization address address: Gregor Mendel Strasse 33 city: WIEN postcode: 1180 contact info Titolo: Dr. Nome: Bernard Christiaan Cognome: Oostenbrink Email: send email Telefono: +43147654 8302 Fax: +43147654 8309	AT (WIEN)	hostInstitution	1˙485˙615.00
2	UNIVERSITAET FUER BODENKULTUR WIEN  Organization address address: Gregor Mendel Strasse 33 city: WIEN postcode: 1180 contact info Titolo: Prof. Nome: Herbert Cognome: Braun Email: send email Telefono: +43 1 476543530	AT (WIEN)	hostInstitution	1˙485˙615.00

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 Obiettivo del progetto (Objective)

'Computational, structure-based, drug design offers insight at an atomic resolution, which is commonly not attainable by experimental means. Detailed calculations on protein-ligand interactions help to rationalize and predict experimental findings. Accurate and efficient calculations of binding free energies is essential in this respect. In addition, knowledge concerning the enthalpic and entropic contributions are highly relevant to determine novel drug design strategies and to understand the underlying principles of ligand binding. Currently available methods to address ligand affinity either do not include all relevant contributions to the binding free energy, or are too computationally demanding to be applied straightforwardly. In addition, calculations on enthalpy and entropy for drug design purposes are very rare, due to the difficulty in calculating these accurately. This proposal describes the research that leads the way to new, standard applications to be used in drug design processes in academia and industry. Furthermore, we propose to investigate the enthalpic and entropic contributions to ligand binding. We define a ligand-surroundings enthalpy and entropy, which conveys more information than the experimentally accessible enthalpy and entropy of ligand binding. In support of this research, we will develop new enhanced sampling techniques which not only render the above calculations practically feasible, but which will also find their application in related research questions such as the protein folding problem or the elucidation of protein-protein interactions. The methods described are highly relevant for the pharmaceutical industry, where currently available computational approaches are insufficient to answer the questions of todays drug discovery programmes.'