Folding of small helical proteins assisted by small-angle X-ray scattering profiles

Yinghao Wu, Xia Tian, Mingyang Lu, Mingzhi Chen, Qinghua Wang, Jianpeng Ma

Research output: Contribution to journalArticlepeer-review

25 Scopus citations


This paper reports a computational method for folding small helical proteins. The goal was to determine the overall topology of proteins given secondary structure assignment on sequence. In doing so, a Monte Carlo protocol, which combines coarse-grained normal modes and a Hamiltonian at a different scale, was developed to enhance sampling. In addition to the knowledge-based potential functions, a small-angle X-ray scattering (SAXS) profile was also used as a weak constraint for guiding the folding. The algorithm can deliver structural models with overall correct topology, which makes them similar to those of 5∼6 Å cryo-EM density maps. The success could contribute to make the SAXS technique a fast and inexpensive solution-phase experimental method for determining the overall topology of small, soluble, but noncrystallizable, helical proteins.

Original languageEnglish (US)
Pages (from-to)1587-1597
Number of pages11
Issue number11
StatePublished - Nov 2005
Externally publishedYes

ASJC Scopus subject areas

  • Structural Biology
  • Molecular Biology


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