Project ID: plumID:19.012
Name: Martini-Beads multi-scale SAXS
Archive: https://github.com/carlocamilloni/papers-data/raw/master/zip-for-nest/2019/paissoni19iucr.zip
Category: methods
Keywords: metainference, SAXS, martini, structure refinement, nucleic-acids, protein complex
PLUMED version: 2.6
Contributor: Carlo Camilloni
Submitted on: 17 Apr 2019
Publication: C. Paissoni, A. Jussupow, C. Camilloni, Martini bead form factors for nucleic acids and their application in the refinement of protein–nucleic acid complexes against SAXS data, Journal of Applied Crystallography 52, 394–402 (2019)

PLUMED input files

File Compatible with
./Protein-RNA/plumed-main.dat tested on v2.6 tested on master
./Protein-DNA/plumed-main.dat tested on v2.6 tested on master

Last tested: 13 Dec 2019, 20:34:44

Project description and instructions
This is a metainference calculation using SAXS for structure refinement. In particular instead than calculting SAXS using all the atoms we first maps them on martini beads using CENTER and then we employ the structure factors parameterised in the paper to efficiently calculate SAXS. The same structure factors can be directly used on Martini simulations

Submission history
[v1] 17 Apr 2019: original submission

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plumeDnest:19.012