MISC

2001年10月

Distributed parallel processing by using the object-oriented technology in ProteinDF program for all-electron calculations on proteins

CHEMICAL PHYSICS LETTERS
  • T Yoshihiro
  • ,
  • F Sato
  • ,
  • H Kashiwagi

346
3-4
開始ページ
313
終了ページ
321
記述言語
英語
掲載種別
DOI
10.1016/S0009-2614(01)00956-3
出版者・発行元
ELSEVIER SCIENCE BV

To understand electronic properties and reactivities of proteins, we developed a molecular orbital (MO) program ProteinDF based on the density functional theory with Gaussian functions. By using it, we recently performed an all-electron calculation on a typical hemoprotein, cytochrome c. ProteinDF was coded by the object-oriented language C++ to construct the complex MO program for calculations on proteins with over a thousand orbitals. This program was parallelized for distributed parallel processing systems such as workstation clusters. In this Letter, we report parallelization methods by using the object-oriented technology in ProteinDF and their efficiency. (C) 2001 Elsevier Science B.V. All rights reserved.

リンク情報
DOI
https://doi.org/10.1016/S0009-2614(01)00956-3
Web of Science
https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000171507300019&DestApp=WOS_CPL
ID情報
  • DOI : 10.1016/S0009-2614(01)00956-3
  • ISSN : 0009-2614
  • Web of Science ID : WOS:000171507300019

エクスポート
BibTeX RIS