2009年12月
Theoretical Study of the Prion Protein Based on the Fragment Molecular Orbital Method
JOURNAL OF COMPUTATIONAL CHEMISTRY
- ,
- ,
- 巻
- 30
- 号
- 16
- 開始ページ
- 2594
- 終了ページ
- 2601
- 記述言語
- 英語
- 掲載種別
- DOI
- 10.1002/jcc.21265
- 出版者・発行元
- JOHN WILEY & SONS INC
We performed fragment molecular orbital (FMO) calculations to examine the molecular interactions between the prion protein (PrP) and GN8, which is a potential Curative agent for prion diseases. This study has the following novel aspects: we introduced the counterpoise method into the FMO scheme to eliminate the basis set superposition error and examined the influence of geometrical fluctuation on the interaction energies, thereby enabling rigorous analysis of the molecular interaction between PrP and GN8. This analysis could provide information on key amino acid residues of PrP as well as key units of GN8 involved in the molecular interaction between the two molecules. The present FMO calculations were performed using an original program developed in our laboratory, called "Parallelized ab initio calculation system based on FMO (PAICS)". (C) 2009 Wiley Periodicals, Inc. J Comput Chem 30: 2594-2601, 2009
- リンク情報
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- DOI
- https://doi.org/10.1002/jcc.21265
- CiNii Articles
- http://ci.nii.ac.jp/naid/80020651216
- PubMed
- https://www.ncbi.nlm.nih.gov/pubmed/19408278
- Web of Science
- https://gateway.webofknowledge.com/gateway/Gateway.cgi?GWVersion=2&SrcAuth=JSTA_CEL&SrcApp=J_Gate_JST&DestLinkType=FullRecord&KeyUT=WOS:000271112100002&DestApp=WOS_CPL
- ID情報
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- DOI : 10.1002/jcc.21265
- ISSN : 0192-8651
- CiNii Articles ID : 80020651216
- PubMed ID : 19408278
- Web of Science ID : WOS:000271112100002