By Hugo O. Villar (Eds.)
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We shall, however, concentrate on describing several new techniques which are extremely powerful for characterizing phase equilibria in lipid bilayers and lipid-protein systems when combined with Monte Carlo simulations. The fundamental problem in numerical investigations of cooperative phenomena is associated with an unambiguous assessment of the nature of phase transitions as well as a determination of the precise location of the phase boundaries in a phase diagram. Numerical simulations share this problem with laboratory experiments.
Eq. (17). 36 Computation of Lipid-Protein Interactions 37 impossible to distinguish between a weak first-order transition and a pseudotransition dominated by very strong fluctuations. The numerical work presented here supports the hypothesis that lipid bilayers exhibit pseudocritical behavior and are close to a critical point (Biltonen, 1990; Mouritsen, 1991). B. Two-Component Lipid Bilayers The possible absence of a phase transition in one-component lipid bilayers poses some intriguing problems as to the existence of phase equilibria in lipid bilayers incorporated with other species, such as other lipids, cholesterol, or proteins.
From the position of the maximum in the specific heat, C(L), from the position of the maximum in the susceptibility, %(L), or from the criterion that the two minima in the free energy are equally deep. In the thermodynamic limit, all three measures of transition temperature should approach the same value, T^. IV. PHASE EQUILIBRIA IN ONE- AND TWO-COMPONENT LIPID BILAYERS A. One-Component Lipid Bilayers We shall briefly describe the results of model calculations of the mismatch model for one-component lipid bilayers in order to illustrate the strength of the present computational approach to phase transitions in lipid bilayer membranes.
Advances in Computational Biology by Hugo O. Villar (Eds.)