Ontology highlight
ABSTRACT:
SUBMITTER: Kondalaji SG
PROVIDER: S-EPMC6525623 | biostudies-literature | 2018 Aug
REPOSITORIES: biostudies-literature
Kondalaji Samaneh Ghassabi SG Khakinejad Mahdiar M Valentine Stephen J SJ
Journal of the American Society for Mass Spectrometry 20180601 8
Molecular dynamics (MD) simulations have been utilized to study peptide ion conformer establishment during the electrospray process. An explicit water model is used for nanodroplets containing a model peptide and hydronium ions. Simulations are conducted at 300 K for two different peptide ion charge configurations and for droplets containing varying numbers of hydronium ions. For all conditions, modeling has been performed until production of the gas-phase ions and the resultant conformers have ...[more]