USE OF SOUND IN MOLECULAR MODELLING & DRUG DESIGN

可视化有助于理解复杂的关系

Visualization facilitates understanding of complex relationships and patterns that is not possible by looking at raw data. When grappling with problems that are higher than 3-dimensional, limitations of graphical approaches become evident. In particular, we frequently observe molecular dynamics trajectories to monitor the stability of a simulation or observe dynamic processes. In addition to the trajectory we also have calculated energy terms for each movie frame or time step of the trajectory. However, we have had no way to monitor the energy terms during the trajectory. We have developed a prototype program that integrates MidasPlus with the Movie delegate and generates sound using a midi synthesier to encode energy terms during an MD simulation. This project will continue to use the software developed at the Computer Graphics Laboratory and we plan to make audio a part of the drug discovery software, DOCK.