模擬細(xì)胞

????對(duì)制藥業(yè)來說，決定其未來的更多是算法，而不是培養(yǎng)皿。研究人員將基于預(yù)測(cè)化學(xué)物質(zhì)如何與人體相互作用的程序開發(fā)藥物。橡樹嶺計(jì)算設(shè)施科學(xué)主任杰克?韋爾斯稱，舉例來說，超級(jí)計(jì)算機(jī)泰坦將推進(jìn)這些數(shù)字藥物試驗(yàn)。它可以讓研究人員求解采用分子動(dòng)力學(xué)技術(shù)的方程。在這種解決生物、化學(xué)以及材料科學(xué)的方法中，科學(xué)家模擬單個(gè)原子或分子的運(yùn)動(dòng)，將各種影響因素考慮在內(nèi)?？上У氖牵词菇柚缃褡铐敿獾挠?jì)算機(jī)，科學(xué)家們也只能將分子動(dòng)力學(xué)應(yīng)用于小簇原子。然而，一個(gè)人體細(xì)胞由數(shù)十億相互作用的原子組成，現(xiàn)有的計(jì)算機(jī)無法對(duì)其進(jìn)行模擬，因?yàn)樗珡?fù)雜了。希望未來的超級(jí)計(jì)算機(jī)可以處理整個(gè)細(xì)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.