Coulomb Interactions via Local Dynamics: A Molecular--Dynamics Algorithm

We derive and describe in detail a recently proposed method for obtaining Coulomb interactions as the potential of mean force between charges which are dynamically coupled to a local electromagnetic field. We focus on the Molecular Dynamics version of the method and show that it is intimately related to the Car--Parrinello approach, while being equivalent to solving Maxwell's equations with freely adjustable speed of light. Unphysical self--energies arise as a result of the lattice interpolation of charges, and are corrected by a subtraction scheme based on the exact lattice Green's function. The method can be straightforwardly parallelized using standard domain decomposition. Some preliminary benchmark results are presented.Comment: 8 figure

Simulation of a semiflexible polymer in a narrow cylindrical pore

The probability that a randomly accelerated particle in two dimensions has not yet left a simply connected domain ${\cal A}$ after a time $t$ decays as $e^{-E_0t}$ for long times. The same quantity $E_0$ also determines the confinement free energy per unit length $\Delta f=k_BT\thinspace E_0$ of a semiflexible polymer in a narrow cylindrical pore with cross section ${\cal A}$. From simulations of a randomly accelerated particle we estimate the universal amplitude of $\Delta f$ for both circular and rectangular cross sections.Comment: 10 pages, 2 eps figure

Spatial Constraint Corrections to the Elasticity of dsDNA Measured with Magnetic Tweezers

In this paper, we have studied, within a discrete WLC model, the spatial constraints in magnetic tweezers used in single molecule experiments. Two elements are involved: first, the fixed plastic slab on which is stuck the initial strand, second, the magnetic bead which pulls (or twists) the attached molecule free end. We have shown that the bead surface can be replaced by its tangent plane at the anchoring point, when it is close to the bead south pole relative to the force. We are led to a model with two parallel repulsive plates: the fixed anchoring plate and a fluctuating plate, simulating the bead, in thermal equilibrium with the system. The bead effect is a slight upper shift of the elongation, about four times smaller than the similar effect induced by the fixed plate. This rather unexpected result, has been qualitatively confirmed within the soluble Gaussian model. A study of the molecule elongation versus the countour length exhibits a significant non-extensive behaviour. The curve for short molecules (with less than 2 kbp) is well fitted by a straight line, with a slope given by the WLC model, but it does not go through the origin. The non-extensive offset gives a 15% upward shift to the elongation of a 2 kbp molecule stretched by a 0.3 pN force.Comment: 28 pages, 6 figures An explanatory figure has been added. The physical interpretation of the results has been made somewhat more transparen

Writhing Photons and Berry Phases in Diffusive Wave Scattering

We study theoretically the polarization state of light in multiple scattering media in the limit of weak gradients in refractive index. Linearly polarized photons are randomly rotated due to the Berry phase associated with the scattering path. For circularly polarized light independent speckle patterns are found for the two helical states. The statistics of the geometric phase is related to the writhe distribution of semiflexible polymers such as DNA.Comment: 4 pages, 1 figur

Dynamics and Thermodynamics of Systems with Long Range Interactions: an Introduction

We review theoretical results obtained recently in the framework of statistical mechanics to study systems with long range forces. This fundamental and methodological study leads us to consider the different domains of applications in a trans-disciplinary perspective (astrophysics, nuclear physics, plasmas physics, metallic clusters, hydrodynamics,...) with a special emphasis on Bose-Einstein condensates.Comment: Chapter of the forthcoming "Lecture Notes in Physics" volume: ``Dynamics and Thermodynamics of Systems with Long Range Interactions'', T. Dauxois, S. Ruffo, E. Arimondo, M. Wilkens Eds., Lecture Notes in Physics Vol. 602, Springer (2002). (see http://link.springer.de/series/lnpp/

Twist and writhe dynamics of stiff filaments

This letter considers the dynamics of a stiff filament, in particular the coupling of twist and bend via writhe. The time dependence of the writhe of a filament is $W_r^2\sim L t^{1/4}$ for a linear filament and $W_r^2\sim t^{1/2} / L$ for a curved filament. Simulations are used to study the relative importance of crankshaft motion and tube like motion in twist dynamics. Fuller's theorem, and its relation with the Berry phase, is reconsidered for open filamentsComment: 7 Pages with 2 figure

Entropic Elasticity of Double-Strand DNA Subject to Simple Spatial Constraints

The aim of the present paper is the study of the entropic elasticity of the dsDNA molecule, having a cristallographic length L of the order of 10 to 30 persistence lengths A, when it is subject to spatial obstructions. We have not tried to obtain the single molecule partition function by solving a Schodringer-like equation. We prefer to stay within a discretized version of the WLC model with an added one-monomer potential, simulating the spatial constraints. We derived directly from the discretized Boltzmann formula the transfer matrix connecting the partition functions relative to adjacent "effective monomers". We have plugged adequate Dirac delta-functions in the functional integral to ensure that the monomer coordinate and the tangent vector are independent variables. The partition function is, then, given by an iterative process which is both numerically efficient and physically transparent. As a test of our discretized approach, we have studied two configurations involving a dsDNA molecule confined between a pair of parallel plates.Comment: The most formal developments of Section I have been moved into an appendix and replaced by a direct derivation of the transfer matrix used in the applications. of Section II. Two paragraphs and two figures have been added to clarify the physical interpretation of the result

Entanglement, elasticity and viscous relaxation of actin solutions

We have investigated the viscosity and the plateau modulus of actin solutions with a magnetically driven rotating disc rheometer. For entangled solutions we observed a scaling of the plateau modulus versus concentration with a power of 7/5. The measured terminal relaxation time increases with a power 3/2 as a function of polymer length. We interpret the entanglement transition and the scaling of the plateau modulus in terms of the tube model for semiflexible polymers.Comment: 5 pages, 4 figures, published versio

Whole exome sequencing identifies genetic variants in inherited thrombocytopenia with secondary qualitative function defects

Inherited thrombocytopenias are a heterogeneous group of disorders characterised by abnormally low platelet counts which can be associated with abnormal bleeding. Next generation sequencing has previously been employed in these disorders for the confirmation of suspected genetic abnormalities, and more recently in the discovery of novel disease causing genes. However its full potential has not previously been utilised. Over the past 6 years we have sequenced the exomes from 55 patients, including 37 index cases and 18 additional family members, all of whom were recruited to the UK Genotyping and Phenotyping of Platelets study. All patients had inherited or sustained thrombocytopenia of unknown aetiology with platelet counts varying from 11-186x109 /L. Of the 51 patients phenotypically tested, 37 (73%), had an additional secondary qualitative platelet defect. Using whole exome sequencing analysis we have identified “pathogenic” or “likely pathogenic” variants in 46% (17/37) of our index patients with thrombocytopenia. In addition, we report variants of uncertain significance in 12 index cases which include novel candidate genetic variants in previously unreported genes in four index cases. These results demonstrate that whole exome sequencing is an efficient method for elucidating potential pathogenic genetic variants in inherited thrombocytopenia. Whole exome sequencing also has the added benefit of discovering potentially pathogenic genetic variants for further study in novel genes not previously implicated in inherited thrombocytopenia