Hydrogen-bond patterns in the hydration structure of a protein

Tsuyoshi Yokomizo, Masayoshi Nakasako, Toshimasa Yamazaki, Heizaburo Shindo, Junich Higo

研究成果: Article査読

21 被引用数 (Scopus)

抄録

Hydrogen-bond (H-bond) patterns of water molecules around a small protein molecule were studied with a molecular dynamics simulation. By using a coordinate system fixed on the protein, time-averaged H-bond patterns were calculated from the trajectory. Coherent H-bond patterns appeared only near the protein surface, in spite that the H-bond ability near the protein surface was the same as that in bulk-water regions. Thus, the patterns were consequence of highly preferential H-bond formation between specific sites on the protein surface and water molecules. Furthermore, the sites characterized by the coherent H-bond patterns displayed large solvent densities and strong solvent site-dipoles.

本文言語English
ページ(範囲)332-336
ページ数5
ジャーナルChemical Physics Letters
401
4-6
DOI
出版ステータスPublished - 2005 1 11

ASJC Scopus subject areas

  • 物理学および天文学(全般)
  • 物理化学および理論化学

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