Dynamic properties of octyl glucoside (OG) micelles were explored using mol
ecular dynamics simulations. Systems studied included individual beta -OG m
icelles containing 10, 20, 27, 34, 50, and 75 lipids; two 20 lipid P-OG mic
elles; a disperse solution of 27 beta -OG, and four molecules of glucose. C
alculated C-13 NMR T-1 relaxation times for the tail carbons of micelle agg
regation numbers between 34 and 75 agreed well with experiment; these resul
ts are consistent with estimates of the micelle size based on translational
diffusion. However, TI's for the head-roup carbons, which couple strongly
with the solvent, were too large. This was primarily due to the low viscosi
ty of the TIP3P water model, and subsequent scaling of the relaxation times
led to agreement with experiment for the carbons in the glucose ring, but
not the exocyclic carbon; the likely reason for the latter discrepancy is a
torsional potential barrier that is slightly too high. A detailed analysis
of the micelle dynamics revealed shape changes on the time scale of tens t
o hundreds of picoseconds, while rotation and lipid diffusion within the mi
celle occur over nanoseconds. The primary components of NMR Ti relaxation a
re lipid wobble and chain isomerization, as well as slower concerted motion
s on the time scale of the shape changes. Lipid lateral diffusion and overa
ll micelle. tumbling do not contribute significantly to NMR relaxation. Mic
elle self-assembly on the nanosecond time scale was also demonstrated. The
two 20 lipid micelles merged and the 27 dispersed lipids aggregated, highli
ghting a new range of behavior accessible to molecular dynamics simulation.