WEKO3
アイテム
Free-energy calculation of ribonucleic inosines and its application to nearest-neighbor parameters
https://repo.qst.go.jp/records/80437
https://repo.qst.go.jp/records/80437b1e61224-d7f9-4f55-a982-3825f8a2a6ed
| Item type | 学術雑誌論文 / Journal Article(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2020-09-08 | |||||
| タイトル | ||||||
| タイトル | Free-energy calculation of ribonucleic inosines and its application to nearest-neighbor parameters | |||||
| 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_6501 | |||||
| 資源タイプ | journal article | |||||
| 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 |
Sakuraba, Shun
× Sakuraba, Shun× Iwakiri, Junichi× Hamada, Michiaki× Kameda, Tomoshi× Tsuji, Genichiro× Kimura, Yasuaki× Abe, Hiroshi× Asai, Kiyoshi× Sakuraba, Shun |
|||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | Can current simulations quantitatively predict the stability of ribonucleic acids (RNAs)? In this research, we apply a free-energy perturbation simulation of RNAs containing inosine, a modified ribonucleic base, to the derivation of RNA nearest-neighbor parameters. A parameter set derived solely from 30 simulations was used to predict the free-energy difference of the RNA duplex with a mean unbiased error of 0.70 kcal/mol, which is a level of accuracy comparable to that obtained with parameters derived from 25 experiments. We further show that the error can be lowered to 0.60 kcal/mol by combining the simulation-derived free-energy differences with experimentally measured differences. This protocol can be used as a versatile method for deriving nearest-neighbor parameters of RNAs with various modified bases. | |||||
| 書誌情報 |
Journal of the Computational and Theoretical Chemistry 巻 16, 号 9, p. 5925-5935, 発行日 2020-09 |
|||||
| 出版者 | ||||||
| 出版者 | American Chemical Society | |||||
| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 1549-9618 | |||||
| DOI | ||||||
| 識別子タイプ | DOI | |||||
| 関連識別子 | 10.1021/acs.jctc.0c00270 | |||||
| 関連サイト | ||||||
| 識別子タイプ | URI | |||||
| 関連識別子 | https://pubs.acs.org/doi/abs/10.1021/acs.jctc.0c00270 | |||||
