Rehydration Post-orientation: Investigating Field-Induced Structural Changes via Computational Rehydration.

ABSTRACT: Proteins can be oriented in the gas phase using strong electric fields, which brings advantages for structure determination using X-ray free electron lasers. Both the vacuum conditions and the electric-field exposure risk damaging the protein structures. Here, we employ molecular dynamics simulations to rehydrate and relax vacuum and electric-field exposed proteins in aqueous solution, which simulates a refinement of structure models derived from oriented gas-phase proteins. We find that the impact of the strong electric fields on the protein structures is of minor importance after rehydration, compared to that of vacuum exposure and ionization in electrospraying. The structures did not fully relax back to their native structure in solution on the simulated timescales of 200 ns, but they r

SUBMITTER: Brodmerkel MN 

PROVIDER: S-EPMC10264475 | biostudies-literature | 2023 Jun

REPOSITORIES: biostudies-literature