Applications of the Fragment Molecular Orbital Method for Bio-Macromolecules
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- FUKUZAWA Kaori
- Mizuho Information & Research Institute, Inc.
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- NAKANO Tatsuya
- National Institute of Health Sciences Japan Science and Technology Agency, CREST
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- KATO Akifumi
- Mizuho Information & Research Institute, Inc.
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- MOCHIZUKI Yuji
- Japan Science and Technology Agency, CREST Rikkyo University
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- TANAKA Shigenori
- Japan Science and Technology Agency, CREST Kobe University
Bibliographic Information
- Other Title
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- フラグメント分子軌道法による生体高分子の応用計算
- フラグメント ブンシ キドウホウ ニ ヨル セイタイ コウブンシ ノ オウヨウ ケイサン
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Abstract
This review introduces the application of the Fragment molecular orbital (FMO) method. The ABINIT-MP and BioStation Viewer programs have been used for such applications. The FMO method was applied for problems of transcriptional regulation, including interactions of nuclear receptor, ligand, transcription factor, and DNA. Detailed interactions between biomolecules and the roles of each amino acid residue were revealed through analyses of inter-fragment interaction energy (IFIE), charge distribution, and orbital configuration. Electrostatic and van der Waals dispersion interactions were found to be equally important in molecular recognition. It was found that the inclusion of electron correlation was essential to obtain appropriate pictures. Other applications such as the photo-excitation process are also introduced.
Journal
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- Journal of Computer Chemistry, Japan
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Journal of Computer Chemistry, Japan 6 (3), 185-198, 2007
Society of Computer Chemistry, Japan
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Keywords
Details 詳細情報について
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- CRID
- 1390282680154705280
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- NII Article ID
- 10019832676
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- NII Book ID
- AA11657986
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- ISSN
- 13473824
- 13471767
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- NDL BIB ID
- 8964657
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- Text Lang
- ja
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- Data Source
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- JaLC
- NDL
- Crossref
- CiNii Articles
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- Abstract License Flag
- Disallowed