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

✍ Scribed by Fumitoshi Sato; Yasuhiro Shigemitsu; Isao Okazaki; Shuuichi Yahiro; Masahiro Fukue; Shingo Kozuru; Hiroshi Kashiwagi

Publisher: John Wiley and Sons
Year: 1997
Tongue: English
Weight: 581 KB
Volume: 63
Category: Article
ISSN: 0020-7608
DOI: 10.1002/(sici)1097-461x(1997)63:1<245::aid-qua26>3.0.co;2-9

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✦ Synopsis

In this article, we propose a new molecular orbital program for allelectron calculation of proteins which is based on density functional theory. To carry it Ž . out in a fully analytical way, we adopted the pure-analytical X ␣ 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 Cqq, 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 andror massively parallel computers.

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