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Development of a new density functional program for all-electron calculation of proteins

Authors :
Hiroshi Kashiwagi
Yasuhiro Shigemitsu
Masahiro Fukue
Isao Okazaki
Fumitoshi Sato
Shuuichi Yahiro
Shingo Kozuru
Source :
International Journal of Quantum Chemistry. 63:245-256
Publication Year :
1997
Publisher :
Wiley, 1997.

Abstract

In this article, we propose a new molecular orbital program for all-electron calculation of proteins which is based on density functional theory. To carry it out in a fully analytical way, we adopted the (pure-) analytical Xα method and modified it for saving a lot of memories for large-scale calculations. The recent software technology sophisticated in information science is inevitably applied to achieve calculations of large molecular systems. The program is coded by the object-oriented language C + +, its output is shown graphically, and the most of the procedures in this program are controlled through an efficient graphical user interface developed by ourselves. Such technology supports the safe construction of the huge software, the tidy representation of enormous data, and the ready control of complex calculations. Test calculations with various sizes of glycine polypeptides indicate that the computation time is proportional to the 1.7 powers of the number of residues. This result suggests that the all-electron calculations of proteins consisting of over 1000 atoms could be performed with distributed and/or massively parallel computers. © 1997 John Wiley & Sons, Inc. Int J Quant Chem 63: 245–256, 1997

Details

ISSN :
1097461X and 00207608
Volume :
63
Database :
OpenAIRE
Journal :
International Journal of Quantum Chemistry
Accession number :
edsair.doi...........6ca4d53d57399e0d516ae0f94439a0e3
Full Text :
https://doi.org/10.1002/(sici)1097-461x(1997)63:1<245::aid-qua26>3.0.co;2-9