Collaborative Research: Cyberinfrastructure for Next Generation Biomolecular Modeling

加州大学伯克利分校的Teresa Head-Gordon和Martin Head-Gordon，斯坦福大学的Vijay Pande和华盛顿大学的Jay Ponder得到了美国国家科学基金会化学和共享网络基础设施部门的支持，隶属于网络基础设施和研究设施项目。该合作项目包括广泛开发和验证用于生物分子模拟的极化力场，公开分发由此产生的软件组件和并行计算机代码，以及向研究界传播这些工具的研讨会。生物分子模拟是蛋白质/水动力学的物理驱动原子方法的核心。经验力场是这种模拟的核心，与使用它们的计算机程序一起，它们定义了该领域的核心网络基础设施。该项目的成果包括可公开获得的参数集和软件，以及用于传播的讲习班。

Teresa Head-Gordon and Martin Head-Gordon of the University of California at Berkeley, Vijay Pande of Stanford University, and Jay Ponder of Washington University are supported by the NSF Divisions of Chemistry and Shared Cyberinfrastructure, under the Cyberinfrastructure and Research Facilities Program. This collaborative project includes extensive development and validation of polarizable force fields for use in biomolecular simulations, public distribution of resulting software components and parallelized computer codes, and workshops to disseminate these tools to the research community.Biomolecular simulations lie at the heart of physically-driven, atomistic approaches to protein/water dynamics. Empirical force fields are at the core of such simulations, and together with the computer programs that employ them, they define the central cyberinfrastructure in this field. Outcomes of this project include publicly available parameter sets and software, along with workshops for dissemination.