Simulation of disordered protein ensembles

Jianhan Chen (Kansas State University)

Cellular signaling and regulation are frequently mediated by proteins or protein complexes that are highly dynamic and sometimes completely disordered. Detailed structural characterization of these disordered protein ensembles represents formidable challenges. A fundamental limitation is that only ensemble average properties are often measured and recovering the underlying heterogeneous ensembles using these properties alone is severely underdetermined. I will discuss 1) recent advances in implicit solvent protein force fields and enhanced sampling techniques, 2) how these advances may allow direct simulation of of disordered ensembles of small proteins, and 3) exciting opportunities for developing approaches that integrate various experimental data and physics-based simulations to characterize the structural details of disordered protein ensembles

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