Computational Studies of Biomolecular Structure and Function

许多重要的生物学过程，如信号传导、识别和转运，以及感染和免疫应答，都涉及肽或蛋白质与脂质之间的相互作用。这些过程的详细表征目前受到阻碍的困难，在阐明的各向异性和化学复杂的环境中提供的脂质双层的肽和蛋白质的结构。由于这些原因，膜蛋白的结构研究通常采用去污剂分子，其模拟脂质双层的化学性质，以溶解蛋白质，使其更易于结晶。然而，目前还没有通用的方法用于膜蛋白结构的实验测定，强调需要可靠的预测算法。深入了解生物分子的结构和功能的一种强有力的方法是使用计算机模拟，但这些研究的范围目前受到研究脂质中蛋白质和肽的折叠和自组装所需的长时间尺度的限制。

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.