Software Maintenance for Biomolecular Complexes

生物分子复合物的软件维护

• 批准号: 7359645
• 负责人: CHANDRAJIT L BAJAJ
• 金额: $ 29.24万
• 依托单位: UNIVERSITY OF TEXAS AT AUSTIN
• 依托单位国家: 美国
• 财政年份: 2007
• 资助国家: 美国
• 起止时间: 2007-02-15 至 2011-01-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/7359645
• 关键词: Algorithms; Appendix; Binding; Biochemistry; Bioinformatics; Biological Process; Biophysics; Charge; Communities; Complex; Computational Biology; Computer software; Cryoelectron Microscopy; Data; Databases; Deposition; Development; Disease; Documentation; Electrons; Electrostatics; Elements; Environment; European; Feedback; Generations; Hybrids; Image; Imagery; Individual; Institutes; Internet; Knowledge; Letters; Libraries; Licensing; Maintenance; Malignant Neoplasms; Maps; Metabolic Diseases; Modeling; Molecular; NMR Spectroscopy; Numbers; Object Attachment; Online Systems; Output; Pliability; Process; Property; Proteins; Proteomics; Public Domains; Research; Research Personnel; Sampling; Software Tools; Structure; Surface; Techniques; Testing; Texture; Therapeutic Intervention; Today; Visual; Visualization software; X-Ray Crystallography; base; data structure; density; image processing; interest; macromolecule; molecular modeling; open source; programs; response; simulation; supercomputer; three dimensional structure; three-dimensional modeling; tool

DESCRIPTION (provided by applicant): 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/).

描述（申请人提供）：我们开发了一个集成的分子可视化和处理环境（MVP），包括体积图像处理、有限元网格划分、分析和渲染库（过滤、分类、分段、TetMesh、HexMesh、分析、轮廓、VolRend和TexRend）和软件工具：一个交互式立体地图探索和处理工具（TexMol）主要用于3D地图，交互式合成纹理分子可视化和处理工具（TexMol）主要用于大型结构模型，以及用于大分子的水平集有界内部外部边界/有限元网格工具（LBIE-Mesher），并用于辅助基于边界和有限元的相关属性计算。基于用户的反馈，以及我们在体积图像处理，计算几何和可视化的研究议程，我们提出了一个三管齐下的持续发展，维护和分配计划，我们的软件基地。更准确地说，我们的具体目标是：1。继续开发算法和数据结构，支持我们的MVP，并提供增强的体积和几何处理，网格化，分析和渲染。这些算法包括在快速和自动识别的褶皱和结构单元的3D地图，分层数据结构，支持多分辨率分子表面，质量和拓扑精确的有限元网格和自动感兴趣的区域识别的新发展。2.继续维护开发和测试我们MVP中的软件库和工具，为较大的大分子提供增强的体积图和几何处理、网格划分、分析和渲染技术。该软件通过结合使用多分辨率、压缩和可编程图形处理器（PGP）利用率，包括加速技术。3.继续记录和基于网络传播我们MVP的所有组件（库和工具）。(http：//ccvweb.csres.utexas.edu/software/）。