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3D-O14-1625 PDF
粗視化分子シミュレーションによる気相中のH2A-H2B二量体の構造解析
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.