CENTER FOR MACROMOLECULAR MODELING & BIOINFORMATICS

高分子建模中心

• 批准号: 9099904
• 负责人: Zaida Luthey-Schulten
• 金额: $ 171.71万
• 依托单位: UNIVERSITY OF ILLINOIS AT URBANA-CHAMPAIGN
• 依托单位国家: 美国
• 财政年份: 1997
• 资助国家: 美国
• 起止时间: 1997-08-01 至 2017-07-31
• 项目状态: 已结题
• 来源: https://reporter.nih.gov/project-details/9099904
• 关键词: Address; Bioinformatics; Biological Process; Biomedical Research; Books; Case Study; Cell Size; Cell physiology; Cells; Cereals; Clinical Research; Collaborations; Collection; Communities; Complement; Computer Simulation; Computer software; Computers; Computing Methodologies; Development; Disease; Educational Materials; Educational workshop; Emerging Technologies; Environment; Funding; Health; Human body; Imagery; Laboratories; Laboratory Study; Length; Membrane; Methods; Microscope; Modeling; Molecular; Molecular Analysis; Molecular Models; Performance; Pharmacotherapy; Process; Proteins; RNA; Research Personnel; Resolution; Resources; Sampling; Services; Software Tools; Structure; System; Text; Time; Training; Visit; base; cell behavior; computerized tools; experience; flexibility; improved; innovation; model building; models and simulation; molecular modeling; multidisciplinary; nanoengineering; nanosensors; novel; novel diagnostics; programs; quantum; research study; simulation; software development; solid state; support tools; tool; web site

The Center for Macromolecular Modeling and Bioinformatics develops software tools to model cellular processes in atomic detail. An experienced, multidisciplinary team of researchers at the Center provides for the biomedical research community a "computational microscope" equipped with molecular visualization, sequence, structure and dynamics analysis, and collaborates with leading experimental laboratories. The Center will expand the use of its computational tools to a broad range of biomedical research problems and provide easy access to these tools for the biomedical research community. In the next funding period, the Center will pursue the following specific aims:  Raise performance, efficiency, and accuracy of simulations for cellular processes. Facilitate innovation in the biomedical research community by providing accessible simulation tools supporting, in particular, enhanced sampling, coarse-grained models, and quantum effects;  Support visualization and analysis of biomolecular systems with powerful, customizable software packages, integrating multi-modal structure viewing and analysis with model building and simulation tools;  Enhance performance for visualization, analysis, and modeling of large size and long timescale cellular processes by exploiting emerging technologies such as graphics processor accelerators and solid state disks;  Develop methods to model large cellular domains such as membrane environments; improve tools for structure prediction and refinement, e.g., for large, flexible protein-RNA assemblies. Scale coarse-grained simulation methods to eukaryotic-sized cells;  Drive the development of novel computational tools and methods through collaborations with both theoretical and experimental laboratories;  Enhance service, training, and dissemination, providing a cutting edge computational laboratory, hands-on training, first-rate educational material, and an extensive, widely-used website to biomedical researchers.

大分子建模和生物信息学中心开发了软件工具，以原子细节为细胞过程建模。该中心经验丰富的多学科研究人员团队为生物医学研究界提供了配备分子可视化，序列，结构和动力学分析的“计算显微镜”，并与领先的实验室合作。该中心将扩大其计算工具的使用范围，以广泛的生物医学研究问题，并为生物医学研究界提供方便地使用这些工具。在下一个供资期内，中心将努力实现以下具体目标：  提高细胞过程模拟的性能、效率和准确性。通过提供可访问的模拟工具，特别是支持增强的采样、粗粒度模型和量子效应，促进生物医学研究界的创新;  支持可视化和生物分子系统的分析与强大的，可定制的软件包，集成多模态结构查看和分析与模型构建和仿真工具;  通过利用图形处理器加速器和固态硬盘等新兴技术，增强大尺寸和长时间尺度细胞过程的可视化、分析和建模性能;  开发方法来模拟大的细胞结构域，如膜环境;改进结构预测和细化的工具，例如，大的、灵活的蛋白质-RNA组装。将粗粒度模拟方法扩展到真核细胞大小;  通过与理论和实验室的合作，推动新的计算工具和方法的开发;  加强服务，培训和传播，为生物医学研究人员提供尖端的计算实验室，实践培训，一流的教育材料和广泛的，广泛使用的网站。