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A COMPUTATIONAL STUDY OF FREE-ENERGY CHANGES UPON PROTEIN MUTATIONS
https://repo.qst.go.jp/records/79062
https://repo.qst.go.jp/records/79062634b0380-7582-4c8e-ae12-5357760230bf
| Item type | 会議発表用資料 / Presentation(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2020-02-26 | |||||
| タイトル | ||||||
| タイトル | A COMPUTATIONAL STUDY OF FREE-ENERGY CHANGES UPON PROTEIN MUTATIONS | |||||
| 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 |
Sakuraba, Shun
× Sakuraba, Shun× Sakuraba, Shun |
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| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | The free-energy difference of two physicochemical states is an essential value describing the stability of the molecules. In the context of protein engineering, the free-energy changes upon mutations can answer whether the protein is stabilized or destabilized upon mutations.Developments in molecular dynamics simulation, combined with the growth of the computational power in the recent computer hardware,provides us a way to predict the free-energy difference of proteins upon mutations at a cost of moderate computational requirements.We reimplemented a state-of-the-art free-energy estimation method for protein mutations, FEP/REST (free energy perturbation /replica exchange with solute tempering) and its improvements on a molecular dynamics software GROMACS. We evaluated its prediction capability by comparing it with experimental measurements. Accuracies, parameter choices and extensions will be discussed. | |||||
| 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 | 2020 Biophysical Society Annual Meeting | |||||
| 発表年月日 | ||||||
| 日付 | 2020-02-16 | |||||
| 日付タイプ | Issued | |||||
