|
JAIST Repository >
先端融合領域研究院 2007～2016 >
z4-10. 学術雑誌論文等 >
z4-10-1. 雑誌掲載論文 >
このアイテムの引用には次の識別子を使用してください:
http://hdl.handle.net/10119/4546
|
| タイトル: | Variationally optimized basis orbitals for biological molecules |
| 著者: | Ozaki, T.
Kino, H. |
| 発行日: | 2004-12-08 |
| 出版者: | American Institute of Physics |
| 誌名: | Journal of Chemical Physics |
| 巻: | 121 |
| 号: | 22 |
| 開始ページ: | 10879 |
| 終了ページ: | 10888 |
| DOI: | 10.1063/1.1794591 |
| 抄録: | Numerical atomic basis orbitals are variationally optimized for biological molecules such as proteins, polysaccharides, and deoxyribonucleic acid within a density functional theory. Based on a statistical treatment of results of a fully variational optimization of basis orbitals ( full optimized basis orbitals) for 43 biological model molecules, simple sets of preoptimized basis orbitals classified under the local chemical environment (simple preoptimized basis orbitals) are constructed for hydrogen, carbon, nitrogen, oxygen, phosphorous, and sulfur atoms, each of which contains double valence plus polarization basis function. For a wide variety of molecules we show that the simple preoptimized orbitals provide well convergent energy and physical quantities comparable to those calculated by the full optimized orbitals, which demonstrates that the simple preoptimized orbitals possess substantial transferability for biological molecules. |
| Rights: | Copyright 2004 American Institute of Physics. This article may be downloaded for personal use only. Any other use requires prior permission of the author and the American Institute of Physics. The following article appeared in T. Ozaki and H. Kino, Journal of Chemical Physics, 121(22), 10879-10888 (2004) and may be found at http://link.aip.org/link/?JCPSA6/121/10879/1 |
| URI: | http://hdl.handle.net/10119/4546 |
| 資料タイプ: | publisher |
| 出現コレクション: | z4-10-1. 雑誌掲載論文 (Journal Articles)
|
このアイテムのファイル:
| ファイル |
記述 |
サイズ | 形式 |
|---|
| 10192.pdf | | 979Kb | Adobe PDF | 見る/開く |
|
当システムに保管されているアイテムはすべて著作権により保護されています。
|
