Research Assistants: Hae-Yong Lee, Valerio Pascucci
Sponsor: AFOSR
This project emphasizes efficient algorithms and data structures for biomolecular modeling and visualization. The main research thrusts of this proposal are: 1. The computation of the topological, combinatorial and metric properties of the molecular structure of polymers and biomolecules based on weighted shapes. 2. The determination of similarities between two or more polymers or biomolecules based on geometric matching of the determined structural properties of the molecules. 3. The development and graphical simulation of localized molecular docking strategies based on road map calculations on convolution surfaces of the interacting molecule structures and localized regions of the potential energy surfaces. http://www.cs.purdue.edu/research/shastra/advertising/toolkits/rasayan.html 4. The modeling, visualization and manipulation of the molecules together with their potential energy surfaces. http://www.cs.purdue.edu/research/shastra/advertising/toolkits/rasayan.html 5. The implementation of the above algorithms in the existing SHASTRA distributed and collaborative modeling and visualization environment.