4大终极计算难题待解

模拟细胞

    对制药业来说，决定其未来的更多是算法，而不是培养皿。研究人员将基于预测化学物质如何与人体相互作用的程序开发药物。橡树岭计算设施科学主任杰克•韦尔斯称，举例来说，超级计算机泰坦将推进这些数字药物试验。它可以让研究人员求解采用分子动力学技术的方程。在这种解决生物、化学以及材料科学的方法中，科学家模拟单个原子或分子的运动，将各种影响因素考虑在内。可惜的是，即使借助如今最顶尖的计算机，科学家们也只能将分子动力学应用于小簇原子。然而，一个人体细胞由数十亿相互作用的原子组成，现有的计算机无法对其进行模拟，因为它太复杂了。希望未来的超级计算机可以处理整个细胞。

Digital cells

    Much of the future of pharmaceuticals is in algorithms, not petri dishes. Researchers will develop drugs based on programs that predict how chemicals will interact with the body. Titan, for example, will advance these digital drug tests, says Jack Wells, the director of science at the Oak Ridge Leadership Computing Facility. It will let researchers solve equations that apply a technique called molecular dynamics. In this approach to solving problems in biology, chemistry, and materials sciences, scientists model the movement of individual atoms or molecules, factoring in the various forces exerted on them. Unfortunately, even with today's most powerful computers, scientists can only apply molecular dynamics to small clusters of atoms. A human cell, on the other hand, is composed of billions of atoms that all interact, and it is too complex for current computers to model. The hope is that future supercomputers could handle whole cells.