Biomembrane modeling: molecular dynamics simulation of phospholipid monolayers

Technical Report · Mon Jan 01 04:00:00 EST 1979

DOI:https://doi.org/10.2172/5926772· OSTI ID:5926772

Thompson, T. R.

As a first step toward a computer model of a biomembrane-like bilayer, a dynamic, deterministric model of a phospholipid monolayer has been constructed. The model moves phospholipid-like centers of force according to an integrated law of motion in finite difference form. Forces on each phospholipid analogue are derived from the gradient of the local potential, itself the sum of Coulombic and short-range terms. The Coulombic term is approximated by use of a finite-difference form of Poisson's equation, while the short-range term results from finite-radius, pairwise summation of a Lennard-Jones potential. Boundary potentials are treated in such a way that the model is effectively infinite in extent in the plane of the monolayer. The two-dimensional virial theorem is used to find the surface pressure of the monolayer as a function of molecular area. Pressure-versus-area curves for simulated monolayers are compared to those of real monolayers. Dependence of the simulator's behavior on Lennard-Jones parameters and the specific geometry of the molecular analogue is discussed. Implications for the physical theory of phospholipid monolayers and bilayers are developed.

• Research Organization: Rochester Univ., NY (USA). Dept. of Radiation Biology and Biophysics
• DOE Contract Number: EY-76-C-02-3490
• OSTI ID: 5926772
• Report Number(s): UR-3490-1770
• Country of Publication: United States
• Language: English

Related Subjects

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59 BASIC BIOLOGICAL SCIENCES
99 GENERAL AND MISCELLANEOUS
990200 -- Mathematics & Computers
CELL CONSTITUENTS
CELL MEMBRANES
COMPUTERIZED SIMULATION
DATA
DATA FORMS
DYNAMIC FUNCTION STUDIES
ESTERS
INFORMATION
ISOLATED VALUES
LENNARD-JONES POTENTIAL
LIPIDS
MATHEMATICAL MODELS
MEMBRANES
MOLECULAR BIOLOGY
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC PHOSPHORUS COMPOUNDS
PHOSPHOLIPIDS
SIMULATION
THEORETICAL DATA