Calculation of free energies in fluid membranes subject to heterogeneous curvature fields.
We present a computational methodology for incorporating thermal effects and calculating relative free energies for elastic fluid membranes subject to spatially dependent intrinsic curvature fields using the method of thermodynamic integration. Based on a simple model for the intrinsic curvature imposed only in a localized region of the membrane, we employ thermodynamic integration to calculate the free-energy change as a function of increasing strength of the intrinsic curvature field and a thermodynamic cycle to compute free-energy changes for different sizes of the localized region. By explicitly computing the free-energy changes and by quantifying the loss of entropy accompanied with increasing membrane deformation, we show that the membrane stiffness increases with increasing intrinsic field, thereby, renormalizing the membrane bending rigidity. The second main conclusion of this work is that the entropy of the membrane decreases with increasing size of the localized region subject to the curvature field. Our results help to quantify the free-energy change when a planar membrane deforms under the influence of curvature-inducing proteins at a finite temperature.
Agrawal
Neeraj J
NJ
Department of Chemical and Biomolecular Engineering, University of Pennsylvania, 240 Skirkanich Hall, 210 South 33rd Street, Philadelphia, Pennsylvania 19104, USA.
Radhakrishnan
Ravi
R
D002462:Cell Membrane / Q000737:chemistry; D004548:Elasticity; D019277:Entropy; D015203:Reproducibility of Results; D013696:Temperature