{"count":32,"next":null,"previous":"http://glycodata.org/api/gdd/self-assembly/?format=json","results":[{"id":21,"system":"beta-dodecyl maltoside (beta-C12G2)","assembly_type":"micelle","size":"Rg = 25.1-26.4 A; Nagg = 132","metric":"radius of gyration, aggregation number, semi-axis ratio","method":"Simulation","conditions":"atomistic MD, 297 K, water","conditions_detail":"Atomistic MD; CHARMM-K/CHARMM-Opt/GLYCAM06; preassembled micelle of 132 monomers; ellipsoidal, axis ratio ~1.38-1.43","doi":"10.1021/jp109545v","comments":"Rg values are 26.4 A, 25.4 A and 25.1 A for beta-C12G2 across the three force fields. (confidence: high)"},{"id":22,"system":"n-octyl-beta-D-glucopyranoside (octyl glucoside)","assembly_type":"micelle (prolate ellipsoid)","size":"prolate ellipsoid micelle (nonspherical)","metric":"micelle shape (prolate ellipsoid)","method":"Simulation","conditions":"atomistic MD, aqueous","conditions_detail":"Atomistic MD of octyl glucoside micelle in water; nonspherical, average prolate ellipsoid shape","doi":"10.1016/j.jmgm.2005.11.008","comments":"the average micelle shape calculated from both simulations is a prolate ellipsoid. (confidence: high)"},{"id":23,"system":"octyl beta-D-glucoside (varying micelle size)","assembly_type":"micelle","size":"Nagg = 1,5,10,20,27,34,50,75 studied (>=10 stable)","metric":"aggregation number, micelle shape/surface","method":"Simulation","conditions":"atomistic MD, ~4 ns, water","conditions_detail":"Atomistic MD of micelles of varying size; 5-lipid micelles unstable, >=10 intact over 4 ns; nonspherical rough surfaces","doi":"10.1021/jp000159y","comments":"micelles of 5 lipids were unstable while those of 10 or more remained intact during the 4 ns simulations. (confidence: high)"},{"id":24,"system":"dodecyl maltoside (MALTO12)","assembly_type":"micelle (spherical)","size":"Nagg = 33 (range 32-38)","metric":"aggregation number","method":"Simulation","conditions":"DPD coarse-grained, 5 wt% in water","conditions_detail":"DPD; parameters from SSIP/DFT molecular electrostatic potential surfaces; spherical micelles at 5 wt%","doi":"10.1021/acs.jpcb.1c00480","comments":"MALTO12 forms spherical micelles; Nagg = 33. (confidence: high)"},{"id":25,"system":"dodecyl glucoside (GLUCO12)","assembly_type":"micelle (elongated/oblate)","size":"Nagg = 252 (range 139-435)","metric":"aggregation number","method":"Simulation","conditions":"DPD coarse-grained, 5 wt% in water","conditions_detail":"DPD; GLUCO12 forms elongated micelles with an oblate form at 5 wt%","doi":"10.1021/acs.jpcb.1c00480","comments":"elongated micelles with an oblate form; Nagg = 252. (confidence: high)"},{"id":26,"system":"dodecyl xyloside (XYL12)","assembly_type":"rod-like / micelle","size":"Nagg = 75 (range 69-76)","metric":"aggregation number","method":"Simulation","conditions":"DPD coarse-grained, 5 wt% in water","conditions_detail":"DPD; alkyl xyloside XYL12 aggregates with Nagg = 75 at 5 wt%","doi":"10.1021/acs.jpcb.1c00480","comments":"XYL12 aggregates with Nagg = 75 (range 69-76). (confidence: medium)"},{"id":27,"system":"dodecyl glycoside (GLY12)","assembly_type":"bilayer fragments","size":"Nagg = 659 (range 318-1439)","metric":"aggregation number","method":"Simulation","conditions":"DPD coarse-grained, 5 wt% in water","conditions_detail":"DPD; GLY12 forms fragments of bilayers at 5 wt%, large polydisperse Nagg","doi":"10.1021/acs.jpcb.1c00480","comments":"GLY12 forms fragments of bilayers; Nagg = 659. (confidence: medium)"},{"id":28,"system":"MEGA-8 and HEGA-8 (N-methylglucamide sugar surfactants)","assembly_type":"micelle (small spherical)","size":"Nagg 15 (MEGA8), 18 (HEGA8); Nagg < 20","metric":"aggregation number","method":"Simulation","conditions":"DPD coarse-grained, 5 wt% in water","conditions_detail":"DPD; short-tail / large-head N-methylglucamide surfactants form the smallest aggregates","doi":"10.1021/acs.jpcb.1c00480","comments":"MEGA8 and HEGA8 form the smallest aggregates with Nagg less than 20. (confidence: high)"},{"id":29,"system":"di-rhamnolipid dRha-C16-C16","assembly_type":"vesicle (unilamellar)","size":"unilamellar layer thickness ~3.2 nm","metric":"vesicle bilayer/layer thickness","method":"Simulation","conditions":"DPD mesoscale coarse-grained, aqueous","conditions_detail":"DPD mesoscopic simulation; CG force field from MD, COSMOtherm and experiment","doi":"10.1021/acs.jpcb.1c05802","comments":"dRha-C16-C16 forms vesicles with a thicker unilamellar layer of 3.2 nm. (confidence: high)"},{"id":30,"system":"amphiphilic beta-cyclodextrin (thioethyl / EG-modified)","assembly_type":"aggregate / pre-micellar cluster (nucleation)","size":"Rg 8.51-10.09 A (2 molecules); Rg 13.43 A (4 molecules)","metric":"radius of gyration of aggregates / cluster size","method":"Simulation","conditions":"atomistic MD, 300 K, in water and in vacuo","conditions_detail":"Atomistic MD; CVFF force field; nucleation stage of amphiphilic beta-CD aggregation; prefers 3+1 aggregates","doi":"10.3762/bjoc.11.267","comments":"In water Rg = 8.51-10.09 A for the 2-molecule system and 13.43 A for the 4-molecule system; preferentially forms a 3+1 aggregate. (confidence: high)"},{"id":31,"system":"polysorbate 80 (Tween 80, sorbitan-PEG ester)","assembly_type":"micelle (prolate ellipsoid)","size":"Rg = 26.2 A; physical radius ~35 A; Nagg = 60","metric":"radius of gyration, micelle radius, aggregation number","method":"Simulation","conditions":"atomistic MD, water","conditions_detail":"Atomistic MD of a 60-molecule polysorbate 80 micelle (experimental Nagg); compact prolate ellipsoid, POE-dominated surface","doi":"10.1039/c0sm00965b","comments":"the radius of gyration of the micelle was 26.2 A and the physical radius about 35 A; micelle of 60 polysorbate molecules. (confidence: high)"},{"id":32,"system":"galactosylceramide (GalCer) / DPPG glycolipid bilayer","assembly_type":"bilayer (lamellar)","size":"area per GalCer lipid 0.608 nm^2; bilayer thickness 4.21 nm","metric":"area per lipid, bilayer thickness, deuterium order parameters","method":"Simulation","conditions":"atomistic MD, GROMOS96, 1024 lipids, 10 ns","conditions_detail":"Atomistic MD with GROMOS96 topologies; GalCer:DPPG 9:1 and 3:1 bilayers; validated against 2H NMR","doi":"10.1529/biophysj.104.054601","comments":"the surface area per GalCer lipid was 0.608 nm^2 and the bilayer thickness (P-P distance) was 4.21 nm. (confidence: high)"}]}