1. Mesoscopic Adaptive Resolution Scheme toward Understanding of Interactions between Sickle Cell Fibers 
Lu Lu, He Li, Xin Bian, Xuejin Li, George Em Karniadakis 
Biophysical Journal 
Volume 113, Issue 1, Pages (July 2017)
DOI: /j.bpj
Copyright © 2017 Biophysical Society Terms and Conditions

2. Figure 1
(a) A fine-grained (FG) particle in the microscopic HbS fiber model represents a hemoglobin molecule and carries four interaction sites (two blue patches, one green patch, and one red patch). (b) A spring potential (blue curve) is applied between blue patches on two neighboring FG particles in the same fiber chain. Another spring potential (green curve) is applied between two green patches on FG particles in different chains of one double strand. (c) Given here is a top view and front view of a preexisting nucleus in the microscopic fiber model. (d) Polymerized HbS particles form a HbS fiber. (e) A CG particle in the mesoscopic HbS fiber model represents a cluster of four layers of FG particles in the microscopic model. (f) A spring potential is applied between two consecutive CG particles, and a bending potential is applied between three consecutive CG particles in a fiber chain. (g) Shown here is a mesoscopic HbS fiber model consisting of a chain of CG particles. To see this figure in color, go online.
Biophysical Journal  , 48-59DOI: ( /j.bpj )
Copyright © 2017 Biophysical Society Terms and Conditions

3. Figure 2
(a) Given here is a schematic of the hybrid domain, which includes both FG and CG particles. (b) Here is a bent HbS fiber, when the hybrid domain contains only one CG particle. (c) The angle interaction is split into pairwise form. To see this figure in color, go online.
Biophysical Journal  , 48-59DOI: ( /j.bpj )
Copyright © 2017 Biophysical Society Terms and Conditions

4. Figure 3
Shown here is force distribution of FG particles in the same layer in the microscopic fiber model.
Biophysical Journal  , 48-59DOI: ( /j.bpj )
Copyright © 2017 Biophysical Society Terms and Conditions

5. Figure 4
(a) Initially, an HbS fiber nucleus is placed in the center of the simulation box filled with HbS FG particles (for clarity, free HbS FG particles are not shown in the figure). (b) Once the simulation starts, the HbS FG particles in the vicinity of the nucleus quickly aggregate on the HbS nucleus in both directions, forming a short HbS polymer fiber. (c) As the short fiber grows, the polymerized FG particles are dynamically replaced by the CG particles. (d) Given here is a later snapshot of the growing HbS fiber. See Movie S1. (e) Shown here is an increased number of polymerized FG particles with respect to simulation time. To see this figure in color, go online.
Biophysical Journal  , 48-59DOI: ( /j.bpj )
Copyright © 2017 Biophysical Society Terms and Conditions

6. Figure 5
Persistence lengths, plotted as lp, increase as the number of fibers that form the bundles nb increases from one to seven fibers. To see this figure in color, go online.
Biophysical Journal  , 48-59DOI: ( /j.bpj )
Copyright © 2017 Biophysical Society Terms and Conditions

7. Figure 6
Given here is a modeling interaction of two growing fibers. (a) Initially, two nuclei are placed in the simulation box filled with free FG HbS particles, which, for clarity, are not shown. The angle ϕ between the normal directions of these two nuclei can be varied. (b) When ϕ = 0° (in parallel arrangement), the two fibers tightly bind and move and grow together as a thick fiber. See Movie S2. (c) When ϕ = 30°, the growing fibers start zippering. See Movie S3. (d) When ϕ = 60°, the two growing fibers form an X-shape cross link. See Movie S4. To see this figure in color, go online.
Biophysical Journal  , 48-59DOI: ( /j.bpj )
Copyright © 2017 Biophysical Society Terms and Conditions

8. Figure 7
Given here is a modeling interaction of two existing fibers, showing dependence of the final configurations of two HbS fibers on the interaction range Rcut and angle ϕ between two fibers. To see this figure in color, go online.
Biophysical Journal  , 48-59DOI: ( /j.bpj )
Copyright © 2017 Biophysical Society Terms and Conditions

9. Figure 8
Shown here is the development of fiber domains and cross links from preexisting nuclei. (a–c) Given here are snapshots of development of a fiber bundle induced by heterogeneous nucleation at Ns(t) = 1.0 × 10−5 τ2. The heterogeneously nucleated fibers initially grow in parallel with the parent fiber. (d–f) Given here are snapshots of development of a fiber bundle induced by heterogeneous nucleation at Ns(t) = 2.5 × 10−5 τ2. The heterogeneously nucleated fibers initially grow in parallel with the parent fiber. (g–i) Given here are snapshots of development of fiber cross links induced by heterogeneous nucleation at Ns(t) = 2.5 × 10−5 τ2. The heterogeneously nucleated fibers initially grow perpendicularly to the parent fiber. (j–l) Given here are snapshots of development of fiber cross links. Initially, 16 preexisting nuclei are placed randomly in the simulation box. See Movies S5, S6, S7, and S8. To see this figure in color, go online.
Biophysical Journal  , 48-59DOI: ( /j.bpj )
Copyright © 2017 Biophysical Society Terms and Conditions

10. Figure 9
Shown here is prolateness S for the four cases of fiber domain formation. (Purple and green curves) New fibers initially grow parallel to the parent fiber with different heterogeneous nucleation rates. (Blue curve) New fibers initially grow perpendicularly to the parent fiber. (Orange curve) Initially, 16 homogeneous nuclei are placed randomly in the simulation box. To see this figure in color, go online.
Biophysical Journal  , 48-59DOI: ( /j.bpj )
Copyright © 2017 Biophysical Society Terms and Conditions