L. Whitehead et al., Molecular dynamics simulation of the hydrocarbon region of a biomembrane using a reduced representation model, J COMPUT CH, 22(14), 2001, pp. 1622-1633
The development of a coarse-grained reduced-representation model of the hyd
rocarbon region of a biological membrane is reported. The potential is base
d on the popular Gay-Berne model of liquid crystals, and involves the linki
ng of individual Gay-Berne ellipsoids by harmonic springs to form each hydr
ocarbon chain. Diffusion coefficients and order parameters have been calcul
ated by molecular dynamics computer simulations for a range of parameter se
ts. The results clearly demonstrate the presence of a phase transition from
an ordered low-temperature solid phase reminiscent of the L-alpha phase of
phospholipids, to a high-temperature disordered phase reminiscent of the L
-alpha phase. Order parameters calculated for each layer of the model are c
onsistent with the experimental segmental order parameters reported for dip
almitoyl phosphatidylcholine. The application of this model to the study of
small molecule diffusion within the membrane core is proposed. (C) 2001 Jo
hn Wiley & Sons, Inc.