Hierarchical modeling of protein interactions

蛋白质相互作用在细胞的功能和结构组织中起着核心作用。 它们的阐明对于更好地理解从信号转导到酶抑制的许多细胞过程是必不可少的。 该项目的目的是利用当前超级计算机的前所未有的能力来开发蛋白质相互作用的分层模型。 该方法结合了布朗动力学在大距离和长时间尺度与分子动力学在小距离和较短的时间。 将考虑对膜蛋白（毒素和药物对离子通道的阻断）和球状蛋白（配体与受体的结合和蛋白质结合）的应用。

Protein interactions play a central role in function and structural organization of cells. Their elucidation is essential for a better understanding of many cellular processes from signal transduction to enzyme inhibition. The aim of this project is to utilize the unprecedented powers of current supercomputers in developing a hierarchical model of protein interactions. The method combines Brownian dynamics at large distances and long time scales with molecular dynamics at small distances and shorter times. Applications to both membrane proteins (blocking of ion channels by toxins and drugs) and globular proteins (ligand binding to receptors and protein association) will be considered.