Computational tools
We use a variety of computational tools in close integration with experimental techniques to understand protein function and behavior.
Main content
Computer-aided drug design
We make extensive use of protein-ligand docking to predict the binding modes of small molecule compounds in a three-dimensional model of the protein structure. High-throughput virtual screening allows the discrimination of binders and non-binders to a protein target. These in silico tools facilitates rapid inepxensive screening of large databases of compounds (thousands to millions of compounds).
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Biomolecular simulations
Molecular dynamics simulations have an acknowledge capability to mimic in vitro conditions of isolated biomolecules (e.g. proteins), and can provide a complete picture of the dynamic and flexibility properties of protein structures.
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