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摘要：Many IDPs involved in cellular signaling and regulation appear to exist at the thermodynamic stability and instability boundary, such that the disorder ensembles are poised to respond sensitively to various cellular signals including changes in the cellular environment, binding of small and big co-factors, and post-translational modifications. There is thus a great need to determine the detailed properties of free IDPs, such that one can start to relate these properties to function and understand how the ensemble-function relationship maybe perturbed in human diseases. Here, I want to present recent progresses from my lab towards reliable atomistic simulations of disordered protein ensembles. In particular, we have developed a multi-scale enhanced sampling (MSES) technique that exploits efficient coarse-grained models to greatly accelerate the sampling of atomistic protein conformations. Development of MSES has also allowed us to re-optimize a generalized Born with molecular volume (GBMV) implicit solvent force field, which can now recapitulate the stability and structure of a wide range of helical and beta-hairpin peptides. Importantly, the new force field is largely free of the over-compaction problem suffered by many current implicit as well as explicit solvent force fields. We are very optimistic that development of these advanced sampling and implicit solvent methods has paved the way for one to start to examine the ensemble-function-disease relationship of many important IDPs at the atomistic level.

个人简历： 见附件。

JChen-shortCV.pdf