EXCITATION TRANSFER DYNAMICS IN TRIMERIC PHOTOSYSTEM I

描述(由申请人提供)：大分子建模和生物信息学资源寻求将最先进的分子建模、生物信息学和计算技术应用于生物医学感兴趣的问题。我们将根据实验进展对这些技术进行扩展和改进。我们将通过与实验研究人员的直接合作，通过分发高质量和易于采用的软件，以及全面的培训、服务和传播努力，扩大我们工作的影响。资源组建了一个多学科团队，专注于在现实环境中对大分子系统进行建模，并对与机械力耦合的生物分子过程、新陈代谢和视觉中的生物电子过程以及膜蛋白的功能和机制提出了见解。在下一个资助期，资源将追求六个具体目标：*开发可将结构信息与生物信息学、数据库和分子动力学模拟相结合的分子建模工具，并可供广泛受众使用；*提供高性能的分子可视化和模拟软件，能够在10万个或更多原子的现实环境中对生物分子进行建模；*在量子生物学、机械生物学和交互建模领域推进分子建模的概念和方法基础；*通过理论研究人员和实验研究人员之间的合作促进生物医学科学的发展；*通过网络协作环境支持整个研究过程；*通过利用基于网络的分子图形和集成建模技术加强服务、培训和传播。

DESCRIPTION (provided by applicant): The Resource for Macromolecular Modeling and Bioinformatics seeks to bring the most advanced molecular modeling, bioinformatic, and computational technologies to bear on questions of biomedical interest. We will extend and refine these technologies in response to experimental advances. We will multiply the impact of our work through direct collaboration with experimental researchers, by the distribution of high quality and easily adopted software, and with a comprehensive training, service, and dissemination effort.The Resource has assembled a multidisciplinary team that has focused on the modeling of large macromolecular systems in realistic environments, and produced insights into biomolecular processes coupled to mechanical force, bioelectronic processes in metabolism and vision, and the function and mechanism of membrane proteins.In the next funding period, the Resource will pursue six specific aims: * Develop molecular modeling tools which can integrate structural information with bioinformaticsdatabases and molecular dynamics simulations, and which can be used by a wide audience; * Provide high performance molecular visualization and simulation software, capable ofmodeling biomolecules in realistic environments of 100,000 atoms or more; * Advance the conceptual and methodological foundations of molecular modeling in the fields of quantum biology, mechanobiology, and interactive modeling; * Advance biomedical science through collaborations between theoretical and experimental researchers; * Support the entire research process through a web-enabled collaborative environment; * Ehance service, training, and dissemination by leveraging web-based molecular graphics and integrated modeling technologies.