MD-SAXS method with nonspherical boundaries

Tomotaka Oroguchi, Mitsunori Ikeguchi

Research output: Contribution to journalArticlepeer-review

8 Citations (Scopus)

Abstract

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.

Original languageEnglish
Pages (from-to)117-121
Number of pages5
JournalChemical Physics Letters
Volume541
DOIs
Publication statusPublished - 2012 Jul 10

ASJC Scopus subject areas

  • Physics and Astronomy(all)
  • Physical and Theoretical Chemistry

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