Boundary conditions in local electrostatics algorithms

We study the simulation of charged systems in the presence of general boundary conditions in a local Monte Carlo algorithm based on a constrained electric field. We firstly show how to implement constant-potential, Dirichlet, boundary conditions by introducing extra Monte Carlo moves to the algorithm. Secondly, we show the interest of the algorithm for studying systems which require anisotropic electrostatic boundary conditions for simulating planar geometries such as membranes.Comment: 8 pages, 6 figures, accepted in JC

Local Simulation Algorithms for Coulombic Interactions

We consider dynamically constrained Monte-Carlo dynamics and show that this leads to the generation of long ranged effective interactions. This allows us to construct a local algorithm for the simulation of charged systems without ever having to evaluate pair potentials or solve the Poisson equation. We discuss a simple implementation of a charged lattice gas as well as more elaborate off-lattice versions of the algorithm. There are analogies between our formulation of electrostatics and the bosonic Hubbard model in the phase approximation. Cluster methods developed for this model further improve the efficiency of the electrostatics algorithm.Comment: Proceedings Statphys22 10 page

Local Molecular Dynamics with Coulombic Interaction

We propose a local, O(N) molecular dynamics algorithm for the simulation of charged systems. The long ranged Coulomb potential is generated by a propagating electric field that obeys modified Maxwell equations. On coupling the electrodynamic equations to an external thermostat we show that the algorithm produces an effective Coulomb potential between particles. On annealing the electrodynamic degrees of freedom the field configuration converges to a solution of the Poisson equation much like the electronic degrees of freedom approach the ground state in ab-initio molecular dynamics.Comment: 4 pages with 3 figure

A developmental perspective on alcohol and other drug use during adolescence and the transition to young adulthood

https://deepblue.lib.umich.edu/bitstream/2027.42/137876/1/occ51.pd

Controlled release delivery of penciclovir via a silicone (MED-4750) polymer: kinetics of drug delivery and efficacy in preventing primary feline herpesvirus infection in culture

Peripheral T-cell lymphoma (PTCL) represents a relatively rare group of heterogeneous non-Hodgkin lymphomas, with generally poor prognosis. Historically, there has been a lack of consensus regarding appropriate therapeutic measures for the disease, with conventional frontline chemotherapies being utilized in most cases. Following promising results obtained in 2009, the methotrexate analogue, pralatrexate, became the first drug to gain US FDA approval for the treatment of refractory PTCL. This antimetabolite was designed to have a higher affinity for reduced folate carrier (RFC) and folylpolyglutamate synthetase (FPGS). RFC is the principal transporter for cell entrance of folates and antifolates. Once inside the cell, pralatrexate is efficiently polyglutamated by FPGS. Pralatrexate has demonstrated varying degrees of efficacy in peripheral T-cell lymphoma, with response rates differing between the multiple subtypes of the disease. While phase III studies are still to be completed, early clinical trials indicate that pralatrexate is promising new therapeutic for PTCL

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

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

Energy gaps in quantum first-order mean-field-like transitions: The problems that quantum annealing cannot solve

We study first-order quantum phase transitions in models where the mean-field traitment is exact, and the exponentially fast closure of the energy gap with the system size at the transition. We consider exactly solvable ferromagnetic models, and show that they reduce to the Grover problem in a particular limit. We compute the coefficient in the exponential closure of the gap using an instantonic approach, and discuss the (dire) consequences for quantum annealing.Comment: 6 pages, 3 figure

Local Simulation Algorithms for Coulomb Interaction

Long ranged electrostatic interactions are time consuming to calculate in molecular dynamics and Monte-Carlo simulations. We introduce an algorithmic framework for simulating charged particles which modifies the dynamics so as to allow equilibration using a local Hamiltonian. The method introduces an auxiliary field with constrained dynamics so that the equilibrium distribution is determined by the Coulomb interaction. We demonstrate the efficiency of the method by simulating a simple, charged lattice gas.Comment: Last figure changed to improve demonstration of numerical efficienc