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Structure and hydration free energy of ketone compound in neutral and cationic state by molecular dynamics simulation
https://doi.org/10.24517/00011973
https://doi.org/10.24517/00011973e9bae628-7927-4364-a25c-c6bdeae0312e
| 名前 / ファイル | ライセンス | アクション |
|---|---|---|
ISCS2013Proceedings-59-69.pdf (1.0 MB)
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| Item type | 報告書 / Research Paper(1) | |||||
|---|---|---|---|---|---|---|
| 公開日 | 2017-10-03 | |||||
| タイトル | ||||||
| タイトル | Structure and hydration free energy of ketone compound in neutral and cationic state by molecular dynamics simulation | |||||
| 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 | 10.24517/00011973 | |||||
| ID登録タイプ | JaLC | |||||
| 著者 |
Iwayama, Masashi
× Iwayama, Masashi× Kawaguchi, Kazutomo× Saito, Hiroaki× Nagao, Hidemi |
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| 書誌情報 |
Recent development in computational science : Selected Papers from the International Symposium on Computational Science - International Symposium on Computational Science Kanazawa University, Japan 巻 4, p. 59-69, 発行日 2013-02-01 |
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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 | Structure and hydration property of acetone and 3-pentaone in the neutral and cationic state were investigated by using molecular dynamics (MD) and free energy calculations. The force field parameters of stretching vibration, angle bending, and partial charges of each molecule in the neutral and cationic state were developed by using density functional theory (DFT) calculations with B3LYP method and 6-31+G** basis set. The optimized structures by using these force field parameters in gas phase were compared with the experimental data and AMBER force fields parameters (parm99). From the results, the optimized structure in the neutral state of acetone was in good agreement with the experimental data. The evaluated hydration free energy in the neutral state of acetone was closed to the experimental data, while that of 3-pentaone was little bit larger than the experimental data. The ionization effect of ketone molecule on the hydration free energies was found to be significant in both molecules. | |||||
| 権利 | ||||||
| 権利情報 | Organizing Committee of ISCS 2013 | |||||
| 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 | |||||
