模擬細胞

????對制藥業來說，決定其未來的更多是算法，而不是培養皿。研究人員將基于預測化學物質如何與人體相互作用的程序開發藥物。橡樹嶺計算設施科學主任杰克?韋爾斯稱，舉例來說，超級計算機泰坦將推進這些數字藥物試驗。它可以讓研究人員求解采用分子動力學技術的方程。在這種解決生物、化學以及材料科學的方法中，科學家模擬單個原子或分子的運動，將各種影響因素考慮在內?？上У氖?，即使借助如今最頂尖的計算機，科學家們也只能將分子動力學應用于小簇原子。然而，一個人體細胞由數十億相互作用的原子組成，現有的計算機無法對其進行模擬，因為它太復雜了。希望未來的超級計算機可以處理整個細胞。

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.