CENTER FOR MACROMOLECULAR MODELING & BIOINFORMATICS

大分子建模和生物信息学中心开发了以原子细节模拟细胞过程的软件工具。该中心的一支经验丰富的多学科研究团队为生物医学研究界提供了一台配备了分子可视化、序列、结构和动力学分析的“计算显微镜”，并与领先的实验实验室合作。该中心将把其计算工具的使用扩展到广泛的生物医学研究问题，并为生物医学研究社区提供方便地使用这些工具。在下一个资助期，中心将实现以下具体目标： 提高蜂窝过程模拟的性能、效率和准确性。通过提供可获得的模拟工具，特别是支持增强采样、粗粒度模型和量子效应，促进生物医学研究领域的创新； 通过强大的、可定制的软件包支持生物分子系统的可视化和分析，将多模式结构查看和分析与建模和模拟工具集成在一起； 通过利用图形处理器加速器和固态硬盘等新兴技术，提高大尺寸和长时间尺度细胞过程的可视化、分析和建模的性能； 开发方法来模拟大的细胞域，如膜环境；改进结构预测和精细化的工具，例如，用于大的、灵活的蛋白质-RNA组装。真核大小细胞的粗粒度模拟方法； 通过与理论和实验实验室合作，推动开发新的计算工具和方法； 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、动手培训、一流的教材和广泛使用的网站。

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.