Unless you are on your computer 24/7, you can donate unused time to help find a cure for major diseases. Usually, it takes the power of supercomputers to perform complex scientific calculations. Instead, distributing the load across many otherwise idle personal computers could save time and money. That?s exactly what researchers at the University of Delaware are doing in an attempt to create new or improved medicines.
The Docking@Home project was developed to create molecular models and simulate their interactions. It is led by Michela Taufer, assistant professor of computer and information sciences, in collaboration with The Scripps Research Institute, and the University of California.
The project, supported by the National Science Foundation, attempts to simulate infinite combinations of different molecules and determine how well they might bind to each other. The simulation is called ?docking.? Professor Taufer explains: ?We are transforming a process in nature into computer steps–an algorithm.?
Proteins are one type of molecule involved in the study. Proteins are associated with certain diseases, for example protease is involved in HIV. The project is involved in the development of the protein-ligand docking methodology. The project carries out docking simulations using small molecule drug candidates, called ligands and their target proteins in humans. The goal is to predict how effective the ligand might be in a drug.
The Scientific American explains that ligands are chosen for their ability to bind to, or dock, inside of a protein associated with a disease and either cancel out or produce a signal. For example, HIV therapy aims to stop virus replication, whereas Alzheimer?s treatment wants to activate a connection in the brain.
Docking@Home assures us that volunteering your computer for the project is safe, easy to setup, and won’t disrupt your use of the computer. You install a free, open-source software program called BOINC [Berkeley Open Infrastructure for Network Computing], developed at the University of California, and link up to the Docking Server at the University of Delaware to become part of the network. Your computer’s idle cycles are accessed automatically when you are not using your system. Go to the Docking@Home website to get involved.
Editor’s note: In our effort to support the distributed computing efforts, we also have a Bright Side of News* Docking@Home team, and we invite you to join in.