Comparative simulation on lysozyme solvation and stability in DMSO wate...




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This study investigates how dimethyl sulfoxide (DMSO) affects the structural stability of lysozyme during electrospray ionization (ESI) using molecular dynamics (MD) simulations. The research elucidates the solvent–protein interactions, hydrogen bond dynamics, and conformational shifts that occur in lysozyme when exposed to varying concentrations of DMSO. Through detailed molecular modeling, the work reveals how DMSO stabilizes or destabilizes specific protein domains, influencing the ionization efficiency and charge state distribution in mass spectrometry. The findings contribute to a deeper understanding of solvent-modulated protein behavior in analytical and biological environments, with implications for proteomics and biophysical chemistry.
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