We have developed an integrated Molecular Visualization and Processing environment (MVP) consisting of volumetric image processing, finite element meshing, analysis and rendering libraries (Filter, Classify, Segment, TetMesh, HexMesh, Analyze, Contour, VolRend, and TexRend) and software tools: an interactive Volumetric map exploration and processing tool (Vol Rover) primarily for 3D maps, an interactive syntheticTexture Molecular visualization and processing tool (TexMol) primarily for large structure models, and a Level Set Bounded Interior Exterior boundary/finite element Meshing tool (LBIE-Mesher) for macromolecules, and for aiding boundary and finite element based computation of associated properties. Based on user feedback, and our research agenda in volumetric image processing, computational geometry and Visualization, we propose a three-pronged continued development, maintenance and distribution plan of our software base. More precisely, our specific aims are: 1. Continued development of algorithms and data structures which support our MVP and provide enhanced volumetric and geometry processing, meshing, analysis and rendering. These algorithms include new developments in fast and automatic identification of folds and structure units in 3D Maps, hierarchical data structures that support multiresolution molecular surfaces, quality and topologically accurate finite element meshing and automatic region of interest identification. 2. Continued maintenance development and testing of the software libraries and tools in our MVP to provide enhanced volumetric map and geometry processing, meshing, analysis and rendering techniques for larger macromolecules. This software includes accelerated techniques through a combined use of multiresolution, compression, and Programmable Graphics Processor (PGP) utilization. 3. Continued documentation and web based dissemination of all the components (libraries and tools) of our MVP. (http://ccvweb.csres.utexas.edu/software/).
| Bucero, Marta Abril; Bajaj, Chandrajit; Mourrain, Bernard (2016) On the construction of general cubature formula by flat extensions. Linear Algebra Appl 502:104-125 |
| Ebeida, Mohamed S; Rushdi, Ahmad A; Awad, Muhammad A et al. (2016) Disk Density Tuning of a Maximal Random Packing. Comput Graph Forum 35:259-269 |
| Gillette, Andrew; Rand, Alexander; Bajaj, Chandrajit (2016) CONSTRUCTION OF SCALAR AND VECTOR FINITE ELEMENT FAMILIES ON POLYGONAL AND POLYHEDRAL MESHES. J Comput Methods Appl Math 16:667-683 |
| Rushdi, Ahmad A; Mitchell, Scott A; Bajaj, Chandrajit L et al. (2015) Robust All-quad Meshing of Domains with Connected Regions. Procedia Eng 124:96-108 |
| Edwards, John; Daniel, Eric; Pascucci, Valerio et al. (2015) Approximating the Generalized Voronoi Diagram of Closely Spaced Objects. Comput Graph Forum 34:299-309 |
| Rasheed, Muhibur; Bajaj, Chandrajit (2015) Highly Symmetric and Congruently Tiled Meshes for Shells and Domes. Procedia Eng 124:213-225 |
| Zhang, Qin; Cha, Deukhyun; Bajaj, Chandrajit (2015) Quality Partitioned Meshing of Multi-Material Objects. Procedia Eng 124:187-199 |
| Bettadapura, Radhakrishna; Rasheed, Muhibur; Vollrath, Antje et al. (2015) PF2fit: Polar Fast Fourier Matched Alignment of Atomistic Structures with 3D Electron Microscopy Maps. PLoS Comput Biol 11:e1004289 |
| Rasheed, Muhibur; Bettadapura, Radhakrishna; Bajaj, Chandrajit (2015) Computational Refinement and Validation Protocol for Proteins with Large Variable Regions Applied to Model HIV Env Spike in CD4 and 17b Bound State. Structure 23:1138-49 |
| Rand, Alexander; Gillette, Andrew; Bajaj, Chandrajit (2014) QUADRATIC SERENDIPITY FINITE ELEMENTS ON POLYGONS USING GENERALIZED BARYCENTRIC COORDINATES. Math Comput 83:2691-2716 |
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