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Benchmark of force fields to characterize the intrinsically disordered region of FUS-LC domain
https://repo.qst.go.jp/records/86338
https://repo.qst.go.jp/records/86338bb380006-550a-410a-a4dd-3cf0d9c88aad
| Item type | 会議発表用資料 / Presentation(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2022-05-23 | |||||
| タイトル | ||||||
| タイトル | Benchmark of force fields to characterize the intrinsically disordered region of FUS-LC domain | |||||
| 言語 | ||||||
| 言語 | eng | |||||
| 資源タイプ | ||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_c94f | |||||
| 資源タイプ | conference object | |||||
| アクセス権 | ||||||
| アクセス権 | metadata only access | |||||
| アクセス権URI | http://purl.org/coar/access_right/c_14cb | |||||
| 著者 |
Chan Yao Chong, Maud
× Chan Yao Chong, Maud× Soon Chan, Wai× Hidetoshi, Kono× Chan Yao Chong, Maud× Soon Chan, Wai× Hidetoshi, Kono |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | Amyloid fibrils formations are involved in many neurodegenerative diseases such as Alzheimer’s disease, Parkinson disease, Amyotrophic Lateral Sclerosis (ALS) and others. The proteins associated with the formation of amyloid fibrils are Intrinsically Disordered Proteins (IDP) in the native state. These IDPs can self- aggregate and form cross-β amyloid fibrils structures at physiological condition. The FUS Low-complexity (LC) domain (FUS-LC domain) is such an IDP. This domain is of interest because in ALS patients, mutants in this domain enhance amyloid fibrils and increase stability. Unfortunately, not all the force fields (FF) used in molecular dynamics simulation well describe the behavior of IDPs. To study the mechanism of FUC-LC fibril formation, we first benchmarked 12 all-atom molecular mechanics force fields to evaluate if they can sample both random coil (IDP) and cross-β amyloid fibrils structures of the wild-type FUS-LC domain. We report how well the FFs reproduce the structures of the FUS-LC domain. |
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| 会議概要（会議名, 開催地, 会期, 主催者等） | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | 量子生命科学会 第4回大会 | |||||
| 発表年月日 | ||||||
| 日付 | 2022-05-26 | |||||
| 日付タイプ | Issued | |||||
