SBGrid Consortium - Developer Tale - Alexandre Bonvin - Utrecht University
In the past, trying times led to innovative and disruptive improvements in naval warfighting that became game changers, enabling the United States to prevail in combat. The Navy stands on the cusp of achieving a huge operational advantage through the use of unmanned and autonomous systems—air, surface, and subsurface.
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However, the current stovepiped legacy approach to design, acquisition, and use of these innovative technologies will prevent the Navy from realizing their full potential. A unified strategy is needed for the future unmanned vehicle UV arsenal to achieve an operational advantage and maximize return on investment in a time of increasingly austere military budgets.
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By Sofie Bates October 22, at pm. They introduced the software in a paper in the Journal of the American Chemical Society. Simply put, the program pulls together data from different sources to get the answer to a problem.
The Bonvin lab aims to develop and improve computational methods by making use of a variety of information sources in an integrative approach to predict, dissect and understand the interaction between molecules. To understand how proteins interact—and how that can go wrong in disease—scientists need to know the three-dimensional atomic structures of the complexes they form.
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Structures are typically solved by experimental methods. But when experiments fall short, a computational method known as docking can help. Then we can go back and test things in the lab and use that information to improve the model. Models are more important than ever, as scientists aim to understand larger and more complex systems.
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High quality data also remains important. There are two phases to the modeling process: Generate a lot of models, then select the best model based on certain filters, Bonvin says. Example applications of HADDOCK are to predict how antibodies bind to their targets and engineer them to bind more precisely or to understand how a point mutation that affects the binding between two proteins.
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It can be an early step in understanding underlying causes of disease and how to treat them. Pharmaceutical companies use the software to understand biomolecular recognition and design molecules to interfere with this process.