MD-SAXS method with nonspherical boundaries

Tomotaka Oroguchi, Mitsunori Ikeguchi

研究成果: Article査読

8 被引用数 (Scopus)

抄録

Small-angle X-ray solution scattering (SAXS) experiments provide information about protein structures in solution, albeit at low resolution. The molecular dynamics (MD)-SAXS method is capable of linking SAXS data and high-resolution atomic structures of proteins including hydrating water molecules. The MD-SAXS method, which was previously limited to spherical boundary conditions, is here extended to nonspherical boundary conditions while retaining accuracy. The method presented here is computationally effective, particularly for elongated proteins, because a number of water molecules can be eliminated compared to the original formulation.

本文言語English
ページ(範囲)117-121
ページ数5
ジャーナルChemical Physics Letters
541
DOI
出版ステータスPublished - 2012 7 10

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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