RDF (G(r)) database


 RDFs (g(r)s) from the Group's publications on liquid and solutions are available for download below.  We would be happy for you to download and use these data.  Please remember to reference us for data that you use in a publication (published manuscripts are included in the download).  If you are interested in obtaining other g(r)s from our publications or would like to contribute to this database please email Sylvia directly at sylvia.mclain@bioch.ox.ac.uk

All .zip directories include:

1- .rdf_x.txt files - g(r)'s in the format: r (in Å), gxx(r), gxx(r) error, gxy(r), gxy(r) error, etc. File headers show labeling and reference.
 
2- a neutron data .txt file - measured S(Q) in the format: Q, S(Q), S(Q) error, S(Q), S(Q) error, etc. File headers show labeling and reference.
 
3- a PDF of the published manuscript (and Supporting information where applicable)

4 - a molecule picture showing the atomic labelling scheme (usually)



Solutions:

    Propylene_glycol_in_water.zip
Rhys, et al. (2016) J. Chem. Phys. 145, 224504

  Acetone in water.zip
McLain, et al. (2007) J. Chem. Phys. 127, 174515.

  DMSO in water.zip
McLain, et al. (2007) J. Chem. Phys. 127, 174515.

    Indole_water_methanol.zip
Johnston, et al (2015) J. Phys. Chem. B 119, 5979-5987.

Drugs in solution:

    CocaineHCl_in_water.zip
  Johnston, et al. (2016), PCCP, DOI:10.1039/C5CP06090G

Lipids in solution:

    Ceramide_in_chloroform.zip
Gillams, et al. (2015) J. Phys. Chem. B 119, 128-139

    C3PC in water.zip:
Foglia, et al. (2010) J. Chem. Phys. 133, 1405103.


   C3PC in DMSO/water.zip:
Dabkowska, et al. (2011) J. Chem. Phys. 135, 225105.


Peptides/Amino acids in solution:

gpg-NH2_in_urea_water.zip
Steinke, et al. (2016) PCCP DOI: 10.1039/C5CP06646H

gpg-NH2+Cl- in water.zip
Busch, et al. (2013) Angewandte Chemie DOI: 10.1002/ange.201307657
Busch, et al. (2013) PCCP DOI: 10.1039/C3CP53831A

Proline_concentrated.zip
Busch, et al. (2014) J. Phys. Chem. B DOI: 10.1021/jp508779d

 Dipeptides in Water.zip:
McLain, et al. (2008) Agnew. Chem. Int. Ed. 47, 9059-9062

  Proline in Water.zip:
McLain, et al. (2007) J. Phys. Chem. B. 111, 4568-4580
 
Glutamic acid (glutamate) in Water.zip:
McLain, et al. (2006) J. Phys. Chem. B. 110, 21251-21258


α/β cellobiose in water:

a-b_cellobiose_in_water.zip
O'Dell, et al. (2012) PLoS ONE 7(10):e45311



Other liquids:

HF partial structure factors:
    HF-S(Q)    HH_S(Q)     FF_S(Q)
McLain, et al. (2004) Agnew. Chem. Int. Ed. 43, 1953-1955.

F(Q) for DF at 195K, 246K, 286.5K and 298K

McLain, et al. (2004) J. Chem. Phys. 121, 6448-6455.




                                                                                                                                            
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