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。这个项目的目的是利用当前超级计算机前所未有的能力来开发蛋白质相互作用的分层模型。该方法结合了长距离、长时间的布朗动力学和短距离、短时间的分子动力学。膜蛋白(毒素和药物阻断离子通道)和球状蛋白(与受体的配体结合和蛋白结合)的应用都将被考虑。

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.