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Benchmarking of force fields to characterize the intrinsically disordered R2?FUS?LC region
https://repo.qst.go.jp/records/2000266
https://repo.qst.go.jp/records/2000266a8126ed4-d3b2-44ee-834d-509e683d8ebd
| アイテムタイプ | 学術雑誌論文 / Journal Article(1) | |||||||||||
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| 公開日 | 2024-07-29 | |||||||||||
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| タイトル | Benchmarking of force fields to characterize the intrinsically disordered R2?FUS?LC region | |||||||||||
| 言語 | en | |||||||||||
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| 言語 | eng | |||||||||||
| 資源タイプ | ||||||||||||
| 資源タイプ識別子 | http://purl.org/coar/resource_type/c_6501 | |||||||||||
| 資源タイプ | journal article | |||||||||||
| 著者 |
Maud Chan Yao Chong
× Maud Chan Yao Chong
× Wai Soon Chan
× Kono Hidetoshi
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| 抄録 | ||||||||||||
| 内容記述タイプ | Abstract | |||||||||||
| 内容記述 | Intrinsically Disordered Proteins (IDPs) play crucial roles in numerous diseases like Alzheimer's and ALS by forming irreversible amyloid fibrils. The effectiveness of force fields (FFs) developed for globular proteins and their modified versions for IDPs varies depending on the specific protein. This study assesses 13 FFs, including AMBER and CHARMM, by simulating the R2 region of the FUS-LC domain (R2-FUS-LC region), an IDP implicated in ALS. Due to the flexibility of the region, we show that utilizing multiple measures, which evaluate the local and global conformations, and combining them together into a final score are important for a comprehensive evaluation of force fields. The results suggest c36m2021s3p with mTIP3p water model is the most balanced FF, capable of generating various conformations compatible with known ones. In addition, the mTIP3P water model is computationally more efficient than those of top-ranked AMBER FFs with four-site water models. The evaluation also reveals that AMBER FFs tend to generate more compact conformations compared to CHARMM FFs but also more non-native contacts. The top-ranking AMBER and CHARMM FFs can reproduce intra-peptide contacts but underperform for inter-peptide contacts, indicating there is room for improvement. | |||||||||||
| 書誌情報 |
Scientific Reports 巻 13, p. 14226, 発行日 2023-08 |
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| 出版者 | ||||||||||||
| 出版者 | Springer Nature | |||||||||||
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| 収録物識別子タイプ | ISSN | |||||||||||
| 収録物識別子 | 2045-2322 | |||||||||||
| DOI | ||||||||||||
| 識別子タイプ | DOI | |||||||||||
| 関連識別子 | 10.1038/s41598-023-40801-6 | |||||||||||
