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Recent Progress of Protein Canonical Molecular Orbital Calculation by the Third Generation Density Functional Method.

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Title: Recent Progress of Protein Canonical Molecular Orbital Calculation by the Third Generation Density Functional Method.
Authors: Toshiyuki Hirano, Fumitoshi Sato
Source: AIP Conference Proceedings; 2019, Vol. 2186 Issue 1, p030009-1-030009-4, 4p
Subject Terms: MOLECULAR orbitals, DENSITY functionals, PARALLEL computers, PROTEIN engineering, COMPUTING platforms
Abstract: Although canonical molecular orbital (CMO) calculations for proteins are very useful for protein engineering, they are computationally expensive and difficult to achieve because proteins are large molecules. We had developed the third-generation density functional (3G DF) method, which performed electronic state calculation with high efficiency in parallel computer by performing only matrix operation during the SCF calculation. In this study, by applying the powerful computing platform of graphic processing unit (GPU) to our 3G DF calculation method, we constructed a computing environment that achieved the large-scale CMO computation with high efficiency. [ABSTRACT FROM AUTHOR]
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  Data: Recent Progress of Protein Canonical Molecular Orbital Calculation by the Third Generation Density Functional Method.
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  Data: <searchLink fieldCode="AR" term="%22Toshiyuki+Hirano%22">Toshiyuki Hirano</searchLink><br /><searchLink fieldCode="AR" term="%22Fumitoshi+Sato%22">Fumitoshi Sato</searchLink>
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  Data: AIP Conference Proceedings; 2019, Vol. 2186 Issue 1, p030009-1-030009-4, 4p
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  Data: <searchLink fieldCode="DE" term="%22MOLECULAR+orbitals%22">MOLECULAR orbitals</searchLink><br /><searchLink fieldCode="DE" term="%22DENSITY+functionals%22">DENSITY functionals</searchLink><br /><searchLink fieldCode="DE" term="%22PARALLEL+computers%22">PARALLEL computers</searchLink><br /><searchLink fieldCode="DE" term="%22PROTEIN+engineering%22">PROTEIN engineering</searchLink><br /><searchLink fieldCode="DE" term="%22COMPUTING+platforms%22">COMPUTING platforms</searchLink>
– Name: Abstract
  Label: Abstract
  Group: Ab
  Data: Although canonical molecular orbital (CMO) calculations for proteins are very useful for protein engineering, they are computationally expensive and difficult to achieve because proteins are large molecules. We had developed the third-generation density functional (3G DF) method, which performed electronic state calculation with high efficiency in parallel computer by performing only matrix operation during the SCF calculation. In this study, by applying the powerful computing platform of graphic processing unit (GPU) to our 3G DF calculation method, we constructed a computing environment that achieved the large-scale CMO computation with high efficiency. [ABSTRACT FROM AUTHOR]
– Name: Abstract
  Label:
  Group: Ab
  Data: <i>Copyright of AIP Conference Proceedings is the property of American Institute of Physics and its content may not be copied or emailed to multiple sites without the copyright holder's express written permission. Additionally, content may not be used with any artificial intelligence tools or machine learning technologies. However, users may print, download, or email articles for individual use. This abstract may be abridged. No warranty is given about the accuracy of the copy. Users should refer to the original published version of the material for the full abstract.</i> (Copyright applies to all Abstracts.)
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      – Type: doi
        Value: 10.1063/1.5137920
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      – Code: eng
        Text: English
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      Pagination:
        PageCount: 4
        StartPage: 030009-1
    Subjects:
      – SubjectFull: MOLECULAR orbitals
        Type: general
      – SubjectFull: DENSITY functionals
        Type: general
      – SubjectFull: PARALLEL computers
        Type: general
      – SubjectFull: PROTEIN engineering
        Type: general
      – SubjectFull: COMPUTING platforms
        Type: general
    Titles:
      – TitleFull: Recent Progress of Protein Canonical Molecular Orbital Calculation by the Third Generation Density Functional Method.
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            NameFull: Toshiyuki Hirano
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            NameFull: Fumitoshi Sato
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              Text: 2019
              Type: published
              Y: 2019
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              Value: 2186
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