Electrospray mass spectrometry provides detailed insights into protein structures, dynamics, and interactions. This presentation will focus on two research directions that are being pursued in the Konermann laboratory. At the “fundamental” end of the spectrum, we conduct experiments and molecular dynamics simulations to uncover electrospray mechanisms, for understanding how the transition into the gas phase affects protein structure, and how gaseous ions respond to external perturbations. Our work also has a more “applied” side, where hydrogen exchange techniques are being used to decipher the inner workings of proteins in solution. This presentation will highlight experiments on ATP synthase, the world’s smallest rotational motor, as well as studies on the relationship between enzyme function and dynamics. We will also discuss recent work on the peroxidase activation mechanism of cytochrome c, an area that is closely related to the mechanism of apoptosis.
"Lysine Carbonylation is a Previously Unrecognized Contributor to Peroxidase Activation of Cytochrome c by Chloramine-T" V. Yin, S. Mian, and L. Konermann Chem. Sci. 10, 2349 (2019).
"Evidence for a Partially Stalled γ Rotor in F1-ATPase from H/D Exchange Experiments and Molecular Dynamics Simulations" A. Murcia Rios, S. Vahidi, S. D. Dunn, and L. Konermann JACS 140, 14860 (2018).
"Cytochrome c as a Peroxidase: Activation of the Pre-Catalytic Native State by H2O2-Induced Covalent Modifications" V. Yin, G. S. Shaw, and L. Konermann JACS 139, 15701 (2017).
"Calcium-Mediated Control of S100 Proteins: Allosteric Communication via an Agitator/Signal Blocking Mechanism" Y. Xiao, G. S. Shaw, and L. Konermann JACS 139, 11460 (2017).
"Load-dependent destabilization of the g-rotor shaft in FOF1 ATP synthase revealed by H/D-exchange mass spectrometry" S. Vahidi, Y. Bi, S. D. Dunn, and L. Konermann PNAS 113, 2412 (2016).
"Release of Native-Like Gaseous Proteins from Electrospray Droplets via The Charged Residue Mechanism: Insights from Molecular Dynamics Simulations" R. G. McAllister, H. Metwally, Y. Sun, and L. Konermann JACS 137, 12667 (2015).