| Budget Amount *help |
¥102,180,000 (Direct Cost: ¥78,600,000、Indirect Cost: ¥23,580,000)
Fiscal Year 2013: ¥20,020,000 (Direct Cost: ¥15,400,000、Indirect Cost: ¥4,620,000)
Fiscal Year 2012: ¥20,020,000 (Direct Cost: ¥15,400,000、Indirect Cost: ¥4,620,000)
Fiscal Year 2011: ¥20,020,000 (Direct Cost: ¥15,400,000、Indirect Cost: ¥4,620,000)
Fiscal Year 2010: ¥20,020,000 (Direct Cost: ¥15,400,000、Indirect Cost: ¥4,620,000)
Fiscal Year 2009: ¥22,100,000 (Direct Cost: ¥17,000,000、Indirect Cost: ¥5,100,000)
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| Research Abstract |
Computer simulations were performed to physico-chemically understand the coupled folding and binding of intrinsically disordered proteins (IDPs). We expressed the system (IDP, its partner molecule, and solvent molecules) by an all-atom model, and an effective conformational sampling method, multicanonical molecular dynamics, was applied to the system. We visualized the fine structure of a free-energy landscape of the coupled folding and binding of the system. The free-energy landscape consisted of the native-like complex cluster and small non-native complex clusters, where free-energy barriers separated the clusters. Then, to understand the precise free-energy landscape from a more physical point of view, we used a coarse-grained model. The inter-cluster conformational transitions were explained by cooperative and competitive interactions in IDPs.
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