CORDIS Project
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This project focuses on improving drug design through computational methods that analyze protein-ligand interactions. It aims to enhance the accuracy of binding free energy calculations and explore the enthalpic and entropic contributions to ligand binding, ultimately benefiting both academic research and the pharmaceu…
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 un…
UNIVERSITAET FUER BODENKULTUR WIEN
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