Table 1.
Parameter | Symbol | Reduced units | SI units |
---|---|---|---|
Thermal energya | 1.0 | ||
Bead massb | m | 1.0 | |
Lennard–Jones size parameter | 1.0 | 30 nm | |
Lennard–Jones energy parameter | |||
Bead separation | 30 nm | ||
Contact distancec | 45 nm | ||
Bond spring constantd | |||
Persistence lengthe | 120 nm | ||
Bending energy constant | |||
Time step/damping constantf |
aEnergy per bead per degree of freedom at T = 300 K.
bRepresentative value based on the experimental measurement of 23.3 MDa for a 15.5-kb fragment of 30-nm chromatin upstream of the chicken -globin locus (42).
cFollowing Rosa et al. (35), equivalent to assuming that contacts between chromatin fibers are mediated by proteins of 15-nm diameter.
dFrom experiments, the stretching modulus is 5–150 pN (43), hence ranges from to .
eFrom experiments, 30 – 200 nm (43).
fTo maximize conformation sampling efficiency, we used the largest value of found to maintain stability of the BD simulations. A lower bound for can be estimated by considering a chromatin sphere of radius r = 15 nm and using with the viscosity of water = 890 µPa s at 25°C and 1 bar (44). Then, 18 ns.