Single molecules play an important role in biology, since most cells contain one or two copies of genomic DNA molecules, which eventually determine the fate and function of the organism. One DNA molecule provides a limited number of binding sites for a particular transcription factor. At the protein level it was recently found that half of all proteins in an E.coli cell are present in ten or less molecules per cell (Taniguchi et al., Science 2010, 329, 533-8). Furthermore, proteins can show heterogeneity at the level of post-translational modifications. Static or dynamic heterogeneity may be an underlying principle of various yet-to-be discovered mechanisms or provide an explanation of unexpected results found in ensemble-level experiments.
An increasing number of researchers use lab-based experimental methods that have the ability to study the function of biomolecules in vitro or in vivo with single-molecule resolution, while in silico molecular simulation methods intrinsically directed at single molecules were often used to predict or explain ensemble-based properties. Lab-based experimental methods often encounter heterogeneity and molecular simulations offer a unique opportunity to gain molecular insights into this heterogeneity.
The aim of this focused meeting is to bring together researchers from the area of molecular simulation with researchers using single-molecule experimental approaches in order to increase our understanding of biomolecules and their functioning mechanisms in vitro and in vivo.
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