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iSGTW

29 October 2014

Knowing exactly which drugs or compounds will bind tightly to which receptors is key to drug discovery and development, and high-throughput computing is commonly used to virtually screen millions of compounds for binding affinity. Read about ALGDock, a new hybrid approach to traditional docking and free energy calculation that balances accuracy and computational expense.

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Physicists can tell the future — or at least foresee multiple possible versions of it. They do this through computer simulations. Simulations can help scientists predict what will happen when a particular kind of particle hits a particular kind of material in a particle detector. But physicists are not the only scientists interested in predicting how particles and other matter will interact. This information is critical in multiple fields, especially those concerned about the effects of radiation. Physicists and other scientists use the GEANT4 toolkit to identify problems before they occur.

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