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Small & Large Challenges for Molecular Simulation in Drug Discovery

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Molecular dynamics simulation has evolved from a niche technique in theoretical physics and chemistry into a standard method widely used by experimental labs, for instance when publishing new experimental structures. However, while much of the seemingly highest impact work has been colourful pictures of amazing molecules simulated for months or years, the field has undergone a silent revolution: We are finally sampling simulations of small molecules sufficiently to properly assess errors, force fields have improved tremendously, and new techniques such as GPU acceleration make it possible to screen hundreds or thousands of molecules in mere days – simulations can be both accurate and precise, and in some cases they can provide information not accessible e.g. with docking methods. I will describe some of our own work both in molecular simulation method development and applications to understand drug interactions in ligand-gated ion channels. I will also reflect both on failures (in particular our own) and successes of simulations over the last decade or two, highlight some of the amazing work done by a large number of groups in the community, and not least try to make some predictions about challenges we might be able to solve in the next few years.

This talk is part of the Lennard-Jones Centre series.

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