A Specialised Computational Resource for Biomolecular Simulation

分子动力学是一种计算机模拟方法，它允许人们可视化分子形状的变化方式，无论这是热能的结果还是相互作用的结果--可能是与其他蛋白质或小分子，如药物。这些形状上的变化对生物分子的工作方式至关重要，但目前还没有其他实验方法允许我们在原子水平上清楚地研究这一点。如果我们要解释细胞信号是如何工作的(因此对于药物设计也是如此)，细胞，最终是整个生物体如何移动，以及如何为纳米技术应用构建人造“分子机器”，了解分子动力学是至关重要的。

Molecular dynamics is a computer simulation method that allows one to visualise the ways in which molecules change shape, whether that is just as a result of thermal energy or as a result of interactions - maybe with other proteins or with small molecules, for example drugs. These changes in shape are critical for the ways in which biomolecules 'work', but at the moment no other experimenatl method allows us to styudy this clearly at the atomic level. Understanding molecular dynamics is vital if we are to explain how cell signalling works (and so for drug design), how cells, and ultimately whole organisms, move, and how to build artificial 'molecular machines' for nanotechnological applications.