Linking Gas-Phase and Solution-Phase Protein Unfolding via Mobile Proton Simulations.

ABSTRACT: Native mass spectrometry coupled to ion mobility (IM-MS) combined with collisional activation (CA) of ions in the gas phase (in vacuo) is an important method for the study of protein unfolding. It has advantages over classical biophysical and structural techniques as it can be used to analyze small volumes of low-concentration heterogeneous mixtures while maintaining solution-like behavior and does not require labeling with fluorescent or other probes. It is unclear, however, whether the unfolding observed during collision activation experiments mirrors solution-phase unfolding. To bridge the gap between in vacuo and in-solution behavior, we use unbiased molecular dynamics (MD) to create in silico models of in vacuo unfolding of a well-studied protein, th

SUBMITTER: Eldrid C 

PROVIDER: S-EPMC9685592 | biostudies-literature | 2022 Nov

REPOSITORIES: biostudies-literature