In pursuit of an accurate spatial and temporal model of biomolecules at the atomistic level: a perspective on computer simulation

Gray, A.; Harlen, O.G.; Harris, S.A.; Khalid, S.; Leung, Y.M.; Lonsdale, R.; Mulholland, A.J.; Pearson, A.R.; Read, D.J.; Richardson, R.A.

doi:10.1107/S1399004714026777

Acta Crystallographica Section D
Acta Crystallographica
Section D BIOLOGICAL CRYSTALLOGRAPHY

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Figure 3
Coarse-grained biomolecular simulations. (a) A schematic of the water model in which four atomistic water molecules are lumped together in a single particle (indicated by the grey sphere). (b) Initial (left) and final (right) positions observed during the dimerization of fukutin. The protein backbones are shown in cyan, the S residues of the important TXXSS motif are shown in orange space-filling format, the phosphate groups of the lipids are shown in purple space-filling format, and the remainder of the lipid molecules and the waters have been omitted for clarity.

BIOLOGICAL
CRYSTALLOGRAPHY

ISSN: 1399-0047

Volume 71| Part 1| January 2015| Pages 162-172

doi:10.1107/S1399004714026777

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