The efficiency and ease of scientific research can be greatly improved through the use of computational tools. If designed thoughtfully, such programs can move as much as all of the burden of repetitive tasks from the researcher to the computer, and can simplify procedures that would otherwise require the expertise of a trained computer scientist. Molecular dynamics simulations provide a great deal of data and contain a richness of information that a static picture of the biomolecule could not provide because simulations account for the molecule's natural motions. Finding ways and developing tools to systematically sift through these massive amounts of data can retrieve meaningful information from dynamics trajectories. Open source scientific software allows such tools to be freely available for use and improvement by the scientific community. Here I have developed two open source computational tools with graphical user interfaces to facilitate research in structural molecular biophysics.

Developing open-source tools to streamline     computational research

243rd National Meeting (2012)

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