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- Bakhtiari, Maryam; Konermann, Lars
- TheJournal of physical chemistry 2019 v.123 no.8 pp. 1784-1796
- X-radiation; crystal structure; gases; ionization; ions; lysozyme; models; molecular dynamics; protein structure; protons; solvents; spectroscopy; ubiquitin
- ... Experiments and molecular dynamics (MD) simulations in the literature indicate that gaseous proteins generated by electrospray ionization (ESI) can retain native-like structures. However, the exact properties of these ions remain to be explored. Focusing on ubiquitin and lysozyme, we examined several pertinent questions. (1) We applied solvent MD runs to test whether the X-ray structures of both p ...