The Mass Spectrometry society of Japan - The 68th Annual Conference on Mass Spectrometry, Japan
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Day 3, May 21（Fri.）　16:25-16:45　Room D (Zoom)

3D-O14-1625　　PDF

Structural analysis of H2A-H2B dimer in the gas phase using coarse-grained molecular simulation

(1AIST, 2Yokohama City Univ., 3Kyoto Univ.)
oKazumi Saikusa1,2, Satoko Akashi2, Sotaro Fuchigami3

Ion mobility mass spectrometry (IM-MS) can provide not only mass but also collision cross-section (CCS) of biomolecules. In our previous studies, we characterized biomolecular complexes using IM-MS and all-atom molecular dynamics (MD) simulation. However, it is not easy to simulate biomolecular complexes with intrinsically disordered regions (IDRs), such as histone H2A-H2B dimer, because it requires high computational cost due to the flexibility of IDRs. In this study, we performed coarse-grained MD simulation to obtain an appropriate structural ensemble of H2A-H2B dimer, which gives a bimodal CCS distribution observed by IM-MS. The obtained structural ensemble gave CCS values in the range of 2130-2590 Å2, within which experimental values are comprised, but CCS distribution was monomodal. Now, we are trying to optimize simulation parameters to create a structural ensemble that can quantitatively reproduce experimental data.