環状ペプチドの膜透過における溶媒和自由エネルギー計算

• 栁 昂輝

  筑波大院数理，〒305-0006 つくば市天王台1-1-1 筑波大CCS，〒305-0006 つくば市天王台1-1-1

• 原田 隆平

  筑波大CCS，〒305-0006 つくば市天王台1-1-1

• 満田 祐樹

  筑波大CCS，〒305-0006 つくば市天王台1-1-1

• 重田 育照

  筑波大CCS，〒305-0006 つくば市天王台1-1-1

書誌事項

タイトル別名

• Membrane Permeability from Solvation Free Energy Calculation of Cyclic Dipeptide (CDP)

抄録

The solvation free energies of cyclic dipeptides (CDPs) for a membrane were calculated to evaluate their membrane permeabilities. As a result, there were energy barriers between the membrane center and interface for each CDP. Furthermore, the profiles of solvation free energy depended on the amino acids that construct each CDP. These results indicate that each CDP changes its membrane permeability. Our results will be useful for designing cyclic peptides in the field of medium-molecular-weight drugs.

収録刊行物

• Journal of Computer Chemistry, Japan

  Journal of Computer Chemistry, Japan 19 (4), 125-127, 2020

  日本コンピュータ化学会

キーワード

• MD
• Cyclic Dipeptide (CDP)
• Solvation Free Energy
• Energy Representation
• Membrane Permeation Process

詳細情報

• CRID: 1390006065653055360
• NII論文ID: 130008009673
• DOI: 10.2477/jccj.2021-0008
• ISSN: 13473824
• ISSN: 13471767
• Web Site: https://www.jstage.jst.go.jp/article/jccj/19/4/19_2021-0008/_pdf
• 本文言語コード: ja
• データソース種別:
  • JaLC
  • Crossref
  • CiNii Articles
  • KAKEN
• 抄録ライセンスフラグ: 使用不可