Accession Number : ADA334687

Title :   Modeling and Visualization for Polymers, Surfaces and Biomolecules

Descriptive Note : Final rept. 1 Dec 93-31 May 97

Corporate Author : PRINCETON UNIV NJ

Personal Author(s) : Bajaj, Chandrajit L.

PDF Url : ADA334687

Report Date : 02 SEP 1997

Pagination or Media Count : 5

Abstract : 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.

Descriptors :   *MODELS, *POLYMERS, *SURFACES, *BIOMOLECULES, COMPUTER PROGRAMS, DATA BASES, ALGORITHMS, SIMULATION, COMPUTATIONS, INTERACTIONS, MOLECULES, STRUCTURAL PROPERTIES, STRUCTURES, GEOMETRY, MOLECULAR STRUCTURE, COMBINATORIAL ANALYSIS, POTENTIAL ENERGY, MATCHING, CONVOLUTION.

Subject Categories : Polymer Chemistry
      Computer Programming and Software

Distribution Statement : APPROVED FOR PUBLIC RELEASE