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Prediction of Solvation Free Energy of Proteins: Molecular Dynamics Simulation and QSPR Model Approach
https://doi.org/10.24517/00011961
https://doi.org/10.24517/00011961066b75fb-0f31-44bf-8ae4-55db2e22bb49
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
ISCS2015Proceedings-100-111.pdf (606.0 kB)
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| Item type | 報告書 / Research Paper(1) | |||||
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| 公開日 | 2017-10-03 | |||||
| タイトル | ||||||
| タイトル | Prediction of Solvation Free Energy of Proteins: Molecular Dynamics Simulation and QSPR Model Approach | |||||
| 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_18ws | |||||
| 資源タイプ | research report | |||||
| ID登録 | ||||||
| ID登録 | 10.24517/00011961 | |||||
| ID登録タイプ | JaLC | |||||
| 著者 |
Sri, R. Natasia
× Sri, R. Natasia× Saito, Hiroaki× Mizukami, Taku× Kawaguchi, Kazutomo× Nagao, Hidemi |
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| 書誌情報 |
Recent development in computational science 巻 6, p. 100-111, 発行日 2015-05-31 |
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| ISSN | ||||||
| 収録物識別子タイプ | ISSN | |||||
| 収録物識別子 | 2223-0785 | |||||
| 出版者 | ||||||
| 出版者 | Kanazawa e-Publishing | |||||
| 抄録 | ||||||
| 内容記述タイプ | Abstract | |||||
| 内容記述 | Solvation free energy has valuable role as represents the desolvation cost of a molecu-lar binding interaction, which is very important in a variety of chemical and biological processes. Therefore, many computational methods have been explored to predict this value. In this study, we attempted to find the correlation between experimental and calculated value of solvation free energy of proteins, containing organic molecules, by using quantitative structure property relation-ship (QSPR) model. To obtained a comparable value of solvation free energy which will be used as reference in QSPR model, we adopted energy representation (ER) method. And as this method works through molecular dynamic (MD) simulation, we then performed the MD simulation prior to the calculation by ER method. The results showed that the predicted solvation free energies were quite close to calculated values by ER method. We also found that the values of solvation free energy, both in MD simulation and ER method, were well correlated to solvent accessible surface area of hydrophobic portion. | |||||
| 内容記述 | ||||||
| 内容記述タイプ | Other | |||||
| 内容記述 | Selected Papers from the International Symposium on Computational Science - International Symposium on Computational Science Kanazawa University, Japan | |||||
| 権利 | ||||||
| 権利情報 | Organizing Committee of ISCS 2015 | |||||
| 著者版フラグ | ||||||
| 出版タイプ | VoR | |||||
| 出版タイプResource | http://purl.org/coar/version/c_970fb48d4fbd8a85 | |||||
