Accelerating Biomolecular Simulations on Reconfigurable Computing Hardware

描述(申请人提供)：加速生物分子模拟将对健康相关研究的许多领域的研究产生直接影响。生物分子的模拟被广泛用于对其结构、折叠、动力学和功能的基本了解。这些模拟中的基本计算是计算密集型的，仅在过去十年里，计算机处理器速度就增加了一个数量级以上，这让他们受益匪浅。由于计算技术中的物理挑战目前正在限制处理器未来的速度提高，因此人们对能够加速这些模拟的替代硬件和软件解决方案有着广泛的兴趣。在这里，我们提出了用于自适应计算的生物分子模拟软件的开发，其中包括可重构计算(RC)硬件和通用图形处理单元(GPGPU)设备。RC硬件，包括现场可编程门阵列(现场可编程门阵列)和GPGPU，即使在台式机级别也提供了巨大的原始计算能力，其功率要求和成本仅为多处理器并行系统的一小部分。广泛使用的生物分子模拟引擎PMEMD和LAMMPS将被移植到流行的RC/GPGPU设备上并进行优化。此外，还将开发一种专门设计的分子动力学(MD)内核，以有效地利用当前和未来RC/GPGPU设备的计算能力。拟议的工作将使生物化学家、生物物理学家和计算化学家的广泛社区受益。这些在自适应计算硬件上优化的代码的可用性将允许非专家用户受益，而无需担心移植和优化细节。此外，性能分析实用程序的可用性和优化的MD内核将使其他应用程序代码开发人员组能够扩展我们的实施，以利用未来支持FPGA和GPGPU设备的平台。公共卫生相关性：拟议的优化生物分子模拟软件的开发将对许多不同领域的健康和医学相关研究产生直接影响，包括细胞过程的生化/生物物理表征、药物发现和蛋白质工程。生物分子模拟软件被用来研究生物络合物和活性，包括蛋白质折叠、酶催化、与双分子功能相关的构象变化、蛋白质、DNA和生物膜复合体的分子识别以及小分子化合物与生物分子的对接/结合。

DESCRIPTION (provided by applicant): Accelerating biomolecular simulations will have a direct impact on investigations in many areas of health related research. Simulations of biomolecules are widely used for fundamental understanding of their structure, folding, dynamics and function. The underlying calculations in these simulations are computationally intensive and have benefited considerably from more than an order of magnitude increase in computer processor speeds in last decade alone. There is widespread interest in alternate hardware and software solutions that can speed-up these simulations, as physical challenges in the computing technology are currently placing the limits on future speed increase of processors. Here we propose the development of biomolecular simulations software for adaptive computing that includes Reconfigurable Computing (RC) hardware and General Purpose Graphical Processing Units (GPGPUs) devices. The RC hardware, including Field Programmable Gate Arrays (FPGAs), and GPGPUs provide a tremendous amount of raw computing power even at the desktop level at a fraction of power requirements and cost of multi-processors parallel systems. PMEMD and LAMMPS, widely used biomolecular simulation engines, will be ported and optimized for popular RC/GPGPU devices. Moreover a molecular dynamics (MD) kernel specially designed to efficiently exploit the computational power of current and future RC/GPGPU devices will be developed. The proposed work will benefit the wide community of biochemists, biophysicists and computational chemists. The availability of these codes optimized on adaptive computing hardware will allow the non-expert user to benefit without worrying about the porting and optimizing details. Moreover, the availability of performance profiling utilities and the optimized MD kernel will enable other groups of application code developers to extend our implementation to exploit future FPGA and GPGPU devices enabled platforms. PUBLIC HEALTH RELEVANCE: The development of proposed optimized biomolecular simulations software will have direct impact on health and medical related research in many different areas including biochemical/biophysical characterization of cellular processes, drug-discovery and protein engineering. Biomolecular simulation software is used to investigate biological complexes and activities including protein folding, enzyme catalysis, conformational changes associated with bimolecular function, molecular recognition of proteins, DNA, and biological membrane complexes as well as docking/binding of small compounds to biomolecules.