Ion mobility mass spectrometry and molecular dynamics simulations unravel the conformational stability and coordination dynamics of human metallothionein-2 species
M. P. Diaz, A. Barkhanskiy, E. Liggett, P. Barran, A. Krezel
Abstract
Ion mobility-mass spectrometry (IM-MS) unraveled different conformational stability in Zn4-7-metallothionein-2. We introduced a new molecular dynamics simulations approach that permitted the exploration of all conformational space confirming the experimental data, and revealed that not only the Zn-S bonds but also -{beta} domain interaction modulates protein unfolding.
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