Data infrastructure for biomolecular simulation - Steacie Supplement

生物分子，如蛋白质、DNA、脂类和碳水化合物，存在于微观宇宙中，时间和长度尺度比我们测量长度和时间的米和秒小6-12个数量级。它们在纳秒的时间尺度上快速移动，并与单个水分子相互作用。与可见光的波长相比，大多数生物分子的尺寸非常小，这意味着用普通显微镜无法看到它们，尽管有许多复杂的实验方法来测量生物分子的行为、形状和相互作用。描述原子及其相互作用的模型的计算机模拟已经成为在电子、原子和分子水平上研究物质的一种强大和广泛使用的方法。这些模型中的许多都适用于广泛的材料，包括生物分子。

Biomolecules, such as proteins, DNA, lipids, and carbohydrates, exist in a microscopic universe with time and length scales 6-12 orders of magnitude smaller than the meters and seconds in which we measure length and time. They move rapidly on a time scale of nanoseconds and interact with individual water molecules. The size of most biomolecules is very small compared to the wavelength of visible light, which means they cannot be seen with ordinary microscopes, although there are many sophisticated experimental methods to measure aspects of the behaviour, shape, and interactions of biomolecules. Computer simulations of models that describe atoms and their interactions have become a powerful and widely used method to study matter at the level of electrons, atoms, and molecules. Many of these models are applicable to a broad range of materials, including biomolecules.