The surface tension of lipid water interfaces: Monte Carlo simulations

We present the results of several computer simulations using a model for the head group water interface of a lipid bilayer. Simulations were performed using the Monte Carlo method, enhanced by a ’’half‐umbrella sampling’’ algorithm we developed in an earlier paper. Our results can be used in a comparative way, along with the earlier results for pure water, to estimate the effective dipole moment of a typical phospholipid in a bilayer in excess water.

[1]  W. Cheng,et al.  Lipid monolayer phase transitions theoretical considerations , 1977 .

[2]  G. Torrie,et al.  Nonphysical sampling distributions in Monte Carlo free-energy estimation: Umbrella sampling , 1977 .

[3]  H. C. Andersen,et al.  A theory of the chain melting phase transition of aqueous phospholipid dispersions. , 1975, Proceedings of the National Academy of Sciences of the United States of America.

[4]  E. Sackmann,et al.  Polymorphism of phospholipid monolayers , 1978 .

[5]  D. Chapman.  Phase transitions and fluidity characteristics of lipids and cell membranes , 1975, Quarterly Reviews of Biophysics.

[6]  H. L. Scott.  Monte Carlo studies of the hydrocarbon region of lipid bilayers. , 1977, Biochimica et biophysica acta.

[7]  J. Seelig,et al.  31P nuclear magnetic resonance and the head group structure of phospholipids in membranes. , 1978, Biochimica et biophysica acta.

[8]  H. L. Scott.  A theoretical model for lipid monolayer phase transitions. , 1975, Biochimica et biophysica acta.

[9]  P J Flory,et al.  Interphases of chain molecules: Monolayers and lipid bilayer membranes. , 1980, Proceedings of the National Academy of Sciences of the United States of America.

[10]  J. Nagle.  Theory of biomembrane phase transitions , 1973 .

[11]  H. L. Scott,et al.  The surface tension of water: A Monte Carlo calculation using an umbrella sampling algorithm , 1980 .

[12]  J. A. Barker,et al.  A new Monte Carlo method for calculating surface tension , 1976 .