Docker

The Docker program was developed by Ming Ouhyoung as part of his dissertation. This system (also called GROPE) allows a chemist to interact (graphically and haptically) with a real-time simulation of a drug molecule interacting with its receptor site in a protein.

This system is being used and extended at NCSA as the IDock Molecular Docking project.

Trailblazer

Over the past twenty-five years, GRIP has built more than a dozen computer graphics systems for exploring new ideas in molecular graphics, that is, to blaze new trails. Many of these systems have incorporated distinct software components that have similar or even identical function, such as the display of molecular structure and calculation of interatomic forces. The Trailblazer project is building an infrastructure of object-oriented data structures and routines with which to build exploratory systems more quickly and more surely. This infrastructure needs refinement and testing within the context of real application programs. The first will be a Docker tool for exploring how drugs bind in and act on proteins.

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(Note: The above is from the Web page of UNC-Chapel Hill, Dept. of CS,
http://www.cs.unc.edu/Research/nano/cismm)