Using side-chain vibrational interactions as a computational model for protein allostery

报道人类基因组计划成功的媒体报道强调了DNA分子的重要性，但关于蛋白质方面的许多研究工作的报道相对较少。虽然DNA对于遗传信息的存储和传输是必不可少的，但活细胞的重要生命过程主要是由数千种不同的蛋白质分子完成的，这些分子提供结构形式、运动能力、加速化学反应和信号传输(例如，神经突触中的激素和膜蛋白)。蛋白质可以改变形状，通常被描述为分子马达，可以与其他蛋白质和称为配体(例如，药物)的各种较小分子相互作用或结合。与配体结合有关的一个重要现象称为变构：配体结合启动蛋白质内部的波动或某种类型的信息传递，最终导致蛋白质其他地方的结构变化，这种变化允许它与不同的分子相互作用。尽管在研究界已经提出了几个想法，但变构背后的确切机制还没有完全理解。

Media reports covering the success of the Human Genome Project have stressed the importance of DNA molecules, but there has been relatively little reporting about the many research efforts dealing with proteins. While DNA is essential for the storage and transmission of genetic information, the significant life processes of a living cell are primarily accomplished by the thousands of different protein molecules that provide structural form, movement capabilities, acceleration of chemical reactions, and signal transmission (for example, hormones and membrane proteins in neural synapses). Proteins can change shape and are often described as molecular motors that can interact or bind with other proteins and various smaller molecules called ligands (for example, drugs). An important phenomenon that is often associated with ligand binding is called allostery: ligand binding initiates an internal fluctuation or some type of information transfer within the protein culminating in a structural change elsewhere in the protein, and this change allows it to interact with a different molecule. The exact mechanism underlying allostery is not yet fully understood even though several ideas have been set forth in the research community.