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Mikko Karttunen

Publications and source records attributed to Mikko Karttunen.

11 recordsLinked to original sources
PubMed2004

Coarse-grained model for phospholipid/cholesterol bilayer.

We construct a coarse-grained (CG) model for dipalmitoylphosphatidylcholine (DPPC)/cholesterol bilayers and apply it to large-scale simulation studies of lipid membranes. Our CG model is a two-dimensional representation of the membrane, where the individual lipid and sterol molecules are described by pointlike particles. The effective intermolecular interactions used in the model are systematically derived from detailed atomic-scale molecular dynamics simulations using the Inverse Monte Carlo technique, which guarantees that the radial distribution properties of the CG model are consistent with those given by the corresponding atomistic system. We find that the coarse-grained model for the DPPC/cholesterol bilayer is substantially more efficient than atomistic models, providing a speedup of approximately eight orders of magnitude. The results are in favor of formation of cholesterol-rich and cholesterol-poor domains at intermediate cholesterol concentrations, in agreement with the experimental phase diagram of the system. We also explore the limits of the coarse-grained model, and discuss the general validity and applicability of the present approach.

Journal Article↗
PubMed2004

Nonlinear alternating current responses of dipolar fluids.

The frequency-dependent nonlinear dielectric increment of dipolar fluids in nonpolar fluids is often measured by using a stationary relaxation method in which two electric fields are used: The static direct current (dc) field of high strength causing the dielectric nonlinearity, and the probing alternating current (ac) field of low strength and high frequency. When a nonlinear composite is subjected to a sinusoidal electric field, the electric response in the composite will, in general, consist of ac fields at frequencies of higher-order harmonics. Based on the Fröhlich model, we present a theory to investigate the nonlinear ac responses of dipolar fluids containing both polarizable monomers and dimers. In the case of monomers only, our theory reproduces the known results. We obtain the fundamental, second-, and third-order harmonics of the Fröhlich field by performing a perturbation expansion. The even-order harmonics are induced by the coupling between the ac and dc fields, although the system under consideration has a cubic nonlinearity only. The harmonics of the Fröhlich field can be affected by the field frequency, temperature, dispersion strength, and the characteristic frequency of the dipolar fluid, as well as the dielectric constant of the nonpolar fluid. The results are found to be in agreement with recent experimental observations.

Journal Article↗
PubMed2004

Electrokinetic behavior of two touching inhomogeneous biological cells and colloidal particles: effects of multipolar interactions.

We present a theory to investigate electrokinetic behavior, namely, electrorotation and dielectrophoresis under alternating current (ac) applied fields for a pair of touching inhomogeneous colloidal particles and biological cells. These inhomogeneous particles are treated as graded ones with physically motivated model dielectric and conductivity profiles. The mutual polarization interaction between the particles yields a change in their respective dipole moments, and hence in the ac electrokinetic spectra. The multipolar interactions between polarized particles are accurately captured by the multiple images method. In the point-dipole limit, our theory reproduces the known results. We find that the multipolar interactions as well as the spatial fluctuations inside the particles can affect the ac electrokinetic spectra significantly.

Biophysics↗
PubMed2004

Systematic comparison of force fields for microscopic simulations of NaCl in aqueous solutions: diffusion, free energy of hydration, and structural properties.

In this article we compare different force fields that are widely used (Gromacs, Charmm-22/x-Plor, Charmm-27, Amber-1999, OPLS-AA) in biophysical simulations containing aqueous NaCl. We show that the uncertainties of the microscopic parameters of, in particular, sodium, and, to a lesser extent, chloride, translate into large differences in the computed radial-distribution functions. This uncertainty reflect the incomplete experimental knowledge of the structural properties of ionic aqueous solutions at finite molarity. We discuss possible implications on the computation of potential of mean force and effective potentials.

Journal Article↗
PubMed2004

Cationic DMPC/DMTAP lipid bilayers: molecular dynamics study.

Cationic lipid membranes are known to form compact complexes with DNA and to be effective as gene delivery agents both in vitro and in vivo. Here we employ molecular dynamics simulations for a detailed atomistic study of lipid bilayers consisting of a mixture of cationic dimyristoyltrimethylammonium propane (DMTAP) and zwitterionic dimyristoylphosphatidylcholine (DMPC). Our main objective is to examine how the composition of the DMPC/DMTAP bilayers affects their structural and electrostatic properties in the liquid-crystalline phase. By varying the mole fraction of DMTAP, we have found that the area per lipid has a pronounced nonmonotonic dependence on the DMTAP concentration, with a minimum around the point of equimolar DMPC/DMTAP mixture. We show that this behavior has an electrostatic origin and is driven by the interplay between positively charged TAP headgroups and the zwitterionic phosphatidylcholine (PC) heads. This interplay leads to considerable reorientation of PC headgroups for an increasing DMTAP concentration, and gives rise to major changes in the electrostatic properties of the lipid bilayer, including a significant increase of total dipole potential across the bilayer and prominent changes in the ordering of water in the vicinity of the membrane. Moreover, chloride counterions are bound mostly to PC nitrogens implying stronger screening of PC heads by Cl ions compared to TAP headgroups. The implications of these findings are briefly discussed.

Computer Simulation↗
PubMed2004

Lessons of slicing membranes: interplay of packing, free area, and lateral diffusion in phospholipid/cholesterol bilayers.

We employ 100-ns molecular dynamics simulations to study the influence of cholesterol on structural and dynamic properties of dipalmitoylphosphatidylcholine bilayers in the fluid phase. The effects of the cholesterol content on the bilayer structure are considered by varying the cholesterol concentration between 0 and 50%. We concentrate on the free area in the membrane and investigate quantities that are likely to be affected by changes in the free area and free volume properties. It is found that cholesterol has a strong impact on the free area properties of the bilayer. The changes in the amount of free area are shown to be intimately related to alterations in molecular packing, ordering of phospholipid tails, and behavior of compressibility moduli. Also the behavior of the lateral diffusion of both dipalmitoylphosphatidylcholine and cholesterol molecules with an increasing amount of cholesterol can in part be understood in terms of free area. Summarizing, our results highlight the central role of free area in comprehending the structural and dynamic properties of membranes containing cholesterol.

1,2-Dipalmitoylphosphatidylcholine↗
PubMed2003

Electrorotation in graded colloidal suspensions.

Biological cells can be treated as composites of graded material inclusions. In addition to biomaterials, graded composites are important in more traditional materials science. In this paper, we investigate the electrorotation spectrum of a graded colloidal suspension in an attempt to discuss its dielectric properties. For that, we use the recently obtained differential effective dipole approximation and generalize it for nonspherical particles. We find that variations in the conductivity profile may make the characteristic frequency redshifted and have also an effect on the rotation peak. On the other hand, variations in the dielectric profile may enhance the rotation peak, but do not have any significant effect on the characteristic frequency. In the end, we apply our theory to fit experimental data obtained for yeast cells and find good agreement.

Journal Article↗
PubMed2003

Stability of charge inversion, Thomson problem, and application to electrophoresis.

We analyze charge inversion in colloidal systems at zero temperature using stability concepts, and connect this to the classical Thomson problem of arranging electrons on sphere. We show that for a finite microion charge, the globally stable, lowest-energy state of the complex formed by the colloid and the oppositely charged microions is always overcharged. This effect disappears in the continuous limit. Additionally, a layer of at least twice as many microions as required for charge neutrality is always locally stable. In an applied external electric field the stability of the microion cloud is reduced. Finally, this approach is applied to a system of two colloids at low but finite temperature.

Journal Article↗
PubMed2003

Dielectrophoresis of charged colloidal suspensions.

We present a theoretical study of dielectrophoretic (DEP) crossover spectrum of two polarizable particles under the action of a nonuniform ac electric field. For two approaching particles, the mutual polarization interaction yields a change in their respective dipole moments, and hence, in the DEP crossover spectrum. The induced polarization effects are captured by the multiple image method. Using spectral representation theory, an analytic expression for the DEP force is derived. We find that the mutual polarization effects can change the crossover frequency at which the DEP force changes sign. The results are found to be in agreement with recent experimental observation and as they go beyond the standard theory, they help to clarify the important question of the underlying polarization mechanisms.

Journal Article↗
PubMed2002

Instabilities and resistance fluctuations in thin accelerated superconducting rings.

The nonequilibrium properties of a driven quasi-one-dimensional superconducting ring subjected to a constant electromotive force (emf) is studied. The emf accelerates the superconducting electrons until the critical current is reached and a dissipative phase slip occurs that lowers the current. The phase-slip phenomena is examined as a function of the strength of the emf, thermal noise, and normal state resistivity. Numerical and analytic methods are used to make detailed predictions for the magnitude of phase slips and subsequent dissipation.

Journal Article↗