Agrawal, Neeraj J

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2008 - 20092
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  • Publication
    Geometry of mediating protein affects the probability of loop formation in DNA.
    (2008-04-15) Agrawal, Neeraj J; Radhakrishnan, Ravi; Purohit, Prashant K
    Recent single molecule experiments have determined the probability of loop formation in DNA as a function of the DNA contour length for different types of looping proteins. The optimal contour length for loop formation as well as the probability density functions have been found to be strongly dependent on the type of looping protein used. We show, using Monte Carlo simulations and analytical calculations, that these observations can be replicated using the wormlike-chain model for double-stranded DNA if we account for the nonzero size of the looping protein. The simulations have been performed in two dimensions so that bending is the only mode of deformation available to the DNA while the geometry of the looping protein enters through a single variable which is representative of its size. We observe two important effects that seem to directly depend on the size of the enzyme: 1), the overall propensity of loop formation at any given value of the DNA contour length increases with the size of the enzyme; and 2), the contour length corresponding to the first peak as well as the first well in the probability density functions increases with the size of the enzyme. Additionally, the eigenmodes of the fluctuating shape of the looped DNA calculated from simulations and theory are in excellent agreement, and reveal that most of the fluctuations in the DNA occur in regions of low curvature.
  • Publication
    Calculation of free energies in fluid membranes subject to heterogeneous curvature fields
    (2009-07-30) Agrawal, Neeraj J; Radhakrishnan, Ravi
    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.