Proteins in vacuo: denaturing and folding mechanisms studied with computer-simulated molecular dynamics

摘要

Mounting evidence from experiments suggests suggests that the native fold in solution is metastable in dehydrated proteinsd. Results from a number of experiments that use mass spectrometry indicate also that folding-unfolding transitions take place in protein ions even in the absence of water. These observations on anhydrous proteins call for a re-evaluation of our understanding of the folding transition. In this comext, computer-assisted sinulations are an important complementary tool. Here, we provide an overview of recent progress on the simulation of proteins in vacuo. In particular, we discuss the respnse of proteins and protein ions to perturbations that trigger unfolding and re-folding transitions. By comparing the general patterns emerging from theory and experiment, we propose a series of new measurements that could help to validate, and improve, current simulation models.