Bibliographic Details
| Title: |
Recent Progress of Protein Canonical Molecular Orbital Calculation by the Third Generation Density Functional Method. |
| Authors: |
Toshiyuki Hirano, Fumitoshi Sato |
| Source: |
AIP Conference Proceedings; 2019, Vol. 2186 Issue 1, p030009-1-030009-4, 4p |
| Subject Terms: |
MOLECULAR orbitals, DENSITY functionals, PARALLEL computers, PROTEIN engineering, COMPUTING platforms |
| Abstract: |
Although canonical molecular orbital (CMO) calculations for proteins are very useful for protein engineering, they are computationally expensive and difficult to achieve because proteins are large molecules. We had developed the third-generation density functional (3G DF) method, which performed electronic state calculation with high efficiency in parallel computer by performing only matrix operation during the SCF calculation. In this study, by applying the powerful computing platform of graphic processing unit (GPU) to our 3G DF calculation method, we constructed a computing environment that achieved the large-scale CMO computation with high efficiency. [ABSTRACT FROM AUTHOR] |
|
Copyright of AIP Conference Proceedings is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract. (Copyright applies to all Abstracts.) |
| Database: |
Complementary Index |
Nájsť tento článok vo Web of Science