Computational Studies of Biomolecular Structure and Function

许多重要的生物学过程，如信号传递、识别和运输，以及感染和免疫反应，都涉及多肽或蛋白质与脂质之间的相互作用。目前，在脂双层提供的各向异性和化学复杂的环境中，很难阐明多肽和蛋白质的结构，这阻碍了对这些过程的详细描述。由于这些原因，膜蛋白的结构研究通常使用洗涤剂分子，它模仿脂双层的化学性质来溶解蛋白质，使它们更容易结晶。然而，目前还没有通用的方法用于膜蛋白结构的实验测定，这突显了可靠预测算法的必要性。了解生物分子结构和功能的有效方法是使用计算机模拟，但目前这些研究的范围受到研究蛋白质和多肽在脂质中的折叠和自组装所需的较长时间尺度的限制。

Many important biological processes, such as signalling, recognition, and transport, as well as infection and immune response, involve interactions between peptides or proteins and lipid. The detailed characterization of these processes is currently impeded by the difficulty in elucidating the structure of peptides and proteins in the anisotropic and chemically complex environment provided by lipid bilayers. For these reasons, structural studies of membrane proteins often employ detergent molecules, which mimic the chemical properties of lipid bilayers, to solubilize the proteins, making them more amenable to crystallization. However, at present there are no general methods for the experimental determination of membrane protein structure, underscoring the need for reliable predictive algorithms. A powerful approach to gain insight into the structure and function of biomolecules is to use computer simulations, but the scope of these studies is currently limited by the long time scales required to investigate the folding and self-assembly of proteins and peptides in lipid.