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明示的に水を取り扱った分子動力学シュミレーションの変異体の計算に対する有用性の検討.Bovine Pancreatic Trypsin Inhibitorを用いた試験
https://tohoku-mpu.repo.nii.ac.jp/records/77
https://tohoku-mpu.repo.nii.ac.jp/records/77627f3cf2-e183-4ba8-b527-b163e3dbc98b
名前 / ファイル | ライセンス | アクション |
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Item type | 紀要論文(ELS) / Departmental Bulletin Paper(1) | |||||||||||||||||||||||
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公開日 | 2010-12-01 | |||||||||||||||||||||||
タイトル | ||||||||||||||||||||||||
言語 | ja | |||||||||||||||||||||||
タイトル | 明示的に水を取り扱った分子動力学シュミレーションの変異体の計算に対する有用性の検討.Bovine Pancreatic Trypsin Inhibitorを用いた試験 | |||||||||||||||||||||||
タイトル | ||||||||||||||||||||||||
言語 | en | |||||||||||||||||||||||
タイトル | Evaluation of Molecular Dynamics Simulation with Explicit Solvent Using Bovine Pancreatic Trypsin Inhibitor | |||||||||||||||||||||||
言語 | ||||||||||||||||||||||||
言語 | jpn | |||||||||||||||||||||||
キーワード | ||||||||||||||||||||||||
言語 | en | |||||||||||||||||||||||
主題Scheme | Other | |||||||||||||||||||||||
主題 | explicit solvent, molecular dynamics, bovine pancreatic trypsin inhibitor, force field, mutant | |||||||||||||||||||||||
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 | departmental bulletin paper | |||||||||||||||||||||||
著者名 |
小林, 佳奈
× 小林, 佳奈
× 小田, 彰史
× 高橋, 央宜
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抄録 | ||||||||||||||||||||||||
内容記述タイプ | Abstract | |||||||||||||||||||||||
内容記述 | Computational simulations can reproduce or predict structural changes of proteins upon various mutations in a short time.In this study,molecular dynamics simulations of the wild type and mutants of bovine pancreatic trypsin inhibitor with explicit solvent were carried out to evaluate reliability of molecular dynamics simulation.We used two force fields,ff03 and ff99SB,and compared the results.Effects of the amino acid mutations on structural stability were largely reproduced by the simulations. | |||||||||||||||||||||||
言語 | en | |||||||||||||||||||||||
書誌情報 |
ja : 東北薬科大学研究誌 en : Journal of Tohoku Pharmaceutical University 号 57, p. 67-72, 発行日 2010-12 |
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雑誌書誌ID | ||||||||||||||||||||||||
収録物識別子タイプ | NCID | |||||||||||||||||||||||
収録物識別子 | AA1149311X |