Modeling and Visualization for Polymers, Surfaces and Biomolecules
Final rept. 1 Dec 93-31 May 97
PRINCETON UNIV NJ
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Our research emphasizes efficient algorithms and data structures for biomolecular modeling and visualization. The main research thrusts of this contract are The computation of the topological, combinatorial and metric properties of the molecular structure of polymers and biomolecules based on weighted alpha shapes The determination of similarities between two or more polymers or biomolecules based on geometric matching of the determined structural properties of the molecules 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 The modeling, visualization and manipulation of the molecules together with their potential energy surfaces The implementation of the above algorithms in an existing distributed multi-user and multi-workstation geometric software environment.
- Polymer Chemistry
- Computer Programming and Software