Proteins in vacuo. Denaturation of highly-charged lysozyme studied by molecular dynamics simulations

• Molecular dynamics (MD) simulations have been employed to address the structural changes of lysozyme (LYZ) in vacuo driven by Coulomb forces associated with multiple protonation, as occurs in electrospray ionization. Some general features which emerged fr

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EGG-WHITE LYSOZYME; QUADRUPOLE MASS-SPECTROMETER; HINGE-BENDING MODE; GROMOS FORCE-FIELD; CYTOCHROME-C IONS; GAS-PHASE; ELECTROSPRAY-IONIZATION; SEPARATION REACTIONS; SECONDARY STRUCTURE; POLYATOMIC IONS

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