https://scholar.dgist.ac.kr/handle/20.500.11750/329 2026-04-30T09:23:17Z https://scholar.dgist.ac.kr/handle/20.500.11750/60291 Title: Accurate conformational ensembles of intrinsically disordered proteins using reweighting based on NMR chemical shifts Author(s): Jeon, Juhyeong; Yang, Wonjin; Park, Sangmin; Kim, Jin Hae; Lee, Young-Ho; Yu, Wookyung Abstract: Intrinsically disordered proteins and protein regions (IDRs) underpin a wide range of vital biological processes but exhibit dynamic and heterogeneous conformations. Currently, many computational efforts seek to elucidate the conformational ensembles of these disordered proteins, yet most methods still struggle to fully capture their structural diversity. Here, we integrate structural libraries of various IDRs—derived from coarse-grained molecular dynamics (MD) simulations and machine learning models—with experimental chemical shifts obtained from NMR spectroscopy. Through a maximum entropy reweighting approach, we obtain reliable ensembles that more accurately reflect observed chemical shifts and reveal transient states. Our results highlight the importance of comprehensive sampling strategies for capturing diverse conformational states. Furthermore, we show that these weighted ensembles faithfully track conformational rearrangements under various conditions such as temperature, mutational effects, and environment, which are not fully captured by experiments alone. This approach provides a dataset encompassing each IDR’s specific structures along with their weights, offering a foundation for systematically exploring IDR structural landscapes, refining our understanding of their functional roles, and shedding light on processes related to misfolding and aggregation. Copyright © 2026 the Author(s). 2026-01-31T15:00:00Z https://scholar.dgist.ac.kr/handle/20.500.11750/60258 Title: 사이토카인 및 항체를 발현하는 세포외 소포체, 이를 제조하는 방법 및 이의 용도 Author(s): 백문창; 조한채; 예경무 https://scholar.dgist.ac.kr/handle/20.500.11750/60257 Title: 사이토카인 및 항체를 발현하는 세포외 소포체, 이를 제조하는 방법 및 이의 용도 Author(s): 백문창; 예경무; 조한채 https://scholar.dgist.ac.kr/handle/20.500.11750/60251 Title: 후두 오가노이드의 제조방법 및 이의 용도 Author(s): 정영태; 최윤정