Multiscale molecular dynamics/hydrodynamics implementation of two dimensional “Mercedes Benz” water model

A multiscale Molecular Dynamics/Hydrodynamics implementation of the 2D Mercedes Benz (MB or BN2D) [1] water model is developed and investigated. The concept and the governing equations of multiscale coupling together with the results of the two-way coupling implementation are reported. The sensitivity of the multiscale model for obtaining macroscopic and microscopic parameters of the system, such as macroscopic density and velocity fluctuations, radial distribution and velocity autocorrelation functions of MB particles, is evaluated. Critical issues for extending the current model to large systems are discussed

In vitro effects of human recombinant alpha-2b interferon on Ph1+ chronic myelogenous leukemia cells maintained in long term marrow cultures: a functional and morphological analysis

In this study in vitro results obtained with hu rec IFN-alpha 2b on Ph1+ stem cells from patients with chronic myelogenous leukemia in chronic phase (CML in CP) will be discussed: cells were incubated with different IFN concentrations (100, 1000, 10000 IU/ml) for different times (24, 96 hrs, 8, 15, days) and maintained in long term marrow cultures (LTMC); CFU-GM assay, cytochemistry and cytogenetic analyses were performed weekly. A high sensitivity of CML cells to the in vitro treatment with IFN was observed. Cell count in LTMC showed a progressive reduction inversely proportional to time of incubation and concentration of IFN; a marked decrease in colony growth was observed at the end of incubations and during the course of LTMC. Low concentrations of IFN permitted a morphological maturation and the expression of alkaline phosphatase. Cytogenetic analyses showed a marked reduction of mytoses in cultures treated with high concentrations of IFN as result of a combined cytostatic and cytolitic effect; the persistance of 100% Ph1+ cells in LTMC and in CFU-GM colonies might be related, as opposed to in vivo results, to different IFN exposure conditions or might be influenced by other factors

Multi-scale simulation method for electroosmotic flows

Electroosmotic transport in micro-and nano- channels has important applications in biological and engineering systems but is difficult to model because nanoscale structure near surfaces impacts flow throughout the channel. We develop an efficient multi-scale simulation method that treats near-wall and bulk subdomains with different physical descriptions and couples them through a finite overlap region. Molecular dynamics is used in the near-wall subdomain where the ion density is inconsistent with continuum models and the discrete structure of solvent molecules is important. In the bulk region the solvent is treated as a continuum fluid described by the incompressible Navier-Stokes equations with thermal fluctuations. A discrete description of ions is retained because of the low density of ions and the long range of electrostatic interactions. A stochastic Euler-Lagrangian method is used to simulate the dynamics of these ions in the implicit continuum solvent. The overlap region allows free exchange of solvent and ions between the two subdomains. The hybrid approach is validated against full molecular dynamics simulations for different geometries and types of flows