Journal of Physical Chemistry, Vol.98, No.1, 23-27, 1994
A Novel Computational Mimetic of Biological-Membranes in Molecular-Dynamics Simulations
A new approach for use of a biphasic H2O/CC14 system as a membrane mimetic in molecular dynamics simulations is introduced. In comparison to an explicit membrane model, the number of atoms of the simulation cell is reduced by at least 1 order of magnitude. The correct orientation of amphiphilic molecules (linolenic and stearic acid) and the phase preference of a lipophilic molecule (squalene) for the hydrophobic phase were reproduced. Furthermore, a solvent effect on the regioselective epoxidation of squalene was verified in accordance with experimental results.
Keywords:WATER INTERFACE;MONTE-CARLO