Dimensionality and design of isotropic interactions that stabilize honeycomb, square, simple cubic, and diamond lattices

We use inverse methods of statistical mechanics and computer simulations to investigate whether an isotropic interaction designed to stabilize a given two-dimensional (2D) lattice will also favor an analogous three-dimensional (3D) structure, and vice versa. Specifically, we determine the 3D ordered lattices favored by isotropic potentials optimized to exhibit stable 2D honeycomb (or square) periodic structures, as well as the 2D ordered structures favored by isotropic interactions designed to stabilize 3D diamond (or simple cubic) lattices. We find a remarkable `transferability' of isotropic potentials designed to stabilize analogous morphologies in 2D and 3D, irrespective of the exact interaction form, and we discuss the basis of this cross-dimensional behavior. Our results suggest that the discovery of interactions that drive assembly into certain 3D periodic structures of interest can be assisted by less computationally intensive optimizations targeting the analogous 2D lattices.Comment: 22 pages (preprint version; includes supplementary information), 5 figures, 3 table

Transcriptional complexes formed by NFAT dimers regulate the induction of T cell tolerance

In T cells, anergy can be induced after T cell receptor engagement in the absence of costimulation. Under these conditions, the expression of a specific set of anergy-associated genes is activated. Several lines of evidence suggest that nuclear factor of activated T cells (NFAT) proteins may regulate the expression of many of those genes; however, the nature of the complexes responsible for the induction of this new program of gene expression is unknown. Here, we show that transcriptional complexes formed by NFAT homodimers are directly responsible for the activation of at least two anergy-inducing genes, Grail and Caspase3. Our data shows that Grail expression is activated by direct binding of NFAT dimers to the Grail promoter at two different sites. Consequently, a mutant NFAT protein with impaired ability to dimerize is not able to induce an unresponsive state in T cells. Our results not only identify a new biological function for NFAT dimers but also reveal the different nature of NFAT-containing complexes that induce anergy versus those that are activated during a productive immune response. These data also establish a basis for the design of immunomodulatory strategies that specifically target each type of complex

Inverse design methods for targeted self-assembly

textIn this thesis, we study the problem of what microscopic thermodynamic driving forces can stabilize target macroscopic structures. First, we demonstrate that inverse statistical mechanical optimization can be used to rationally design inter-particle interactions that display target open structures as ground states over a wide range of thermodynamic conditions. We focus on designing simple interactions (e.g., isotropic, convex-repulsive) that drive the spontaneous assembly of material constituents to low-coordinated ground states of diamond and simple cubic lattices. This is significant because these types of phases are typically accessible given more complex systems (e.g., particles with orientation-dependent attractive interactions) and for a narrow range of conditions. We subject the optimal interactions to stringent stability tests and also observe assembly of the target structures from disordered fluid states. We then use extensive free energy based Monte Carlo simulation techniques to construct the equilibrium phase diagrams for the model materials with interactions designed to feature diamond and simple cubic ground states, i.e., at zero temperatures. We find that both model materials, despite the largely featureless interaction form, display rich polymorphic phase behavior featuring not only thermally stable target ground state structures, but also a variety of other crystalline (e.g., hexagonal and body-centered cubic) phases. Next, we investigate whether isotropic interactions designed to stabilize given two-dimensional (2D) lattices (e.g., honeycomb or square) will favor their analogous three-dimensional (3D) structures (e.g., diamond or simple cubic), and vice versa. We find a remarkable transferability of isotropic potentials designed to stabilize analogous morphologies in 2D and 3D, irrespective of the exact interaction form, and we discuss the basis of this cross-dimensional behavior. Our results suggest that computationally inexpensive 2D material optimizations can assist in isolating rare isotropic interactions that drive the assembly of materials into 3D open lattice structures.Chemical Engineerin

Seismic sequence of 2016–17: Linear and non-linear interpretation models for evolution of damage in San Francesco church, Amatrice

This work presents a numerical simulation of the church of San Francesco, Amatrice, and subsequent interpretation of the evolution of damage and collapse mechanisms that were caused by the main events of the seismic sequence that hit the Apennine area of Central Italy in 2016. The study primarily focuses on the response of the church with reference to the two main events: seismic shocks of 24th August and 30th October 2016. The dynamic non-linear analysis was performed on the structure using Abaqus CAE 2017, which was intended at simulating the damage and collapse that were observed on the real structure subsequent to the main seismic events. The study also contributes to suggest preventive interventions/material enhancements that could have either limited or mitigated the damage, thereby avoiding the collapse of the Church. In an effort to reciprocate the seismic events, the time-history of the accelerograms recorded at the AMT fixed station and of the amplified local accelerogram were considered as seismic input. Furthermore, this study presents simulations of the response of the structure subjected to the main seismic events simulated in a continuous chronological sequence and the effects of local and global interventions on the seismic response of the entire structure. This study indicates the application of numerical simulation as an efficient tool for seismic analysis of masonry structures, with the obtained results ranging within the acceptable margin of errors. In addition, the simulations can be used to analyse the proposed interventions, while taking into account the limitations of the software and computational techniques. This paper highlights the interesting conclusions related to the effects of local and global interventions in case of the church of San Francesco and the role of amplification of the accelerations for the site of Amatrice

Legionella associated rhabdomyolysis: a case report

Abstract Background Infections have been recognized as an uncommon cause of rhabdomyolysis, with evidence indicating a worse prognosis when compared to rhabdomyolysis caused by other etiologies. Diseases caused by Legionella pneumophila can present variably, ranging from mild to severe illness, as is sometimes the case with pneumonia. In particular, the triad of Legionnaire’s disease, rhabdomyolysis, and acute kidney injury is associated with a significant increase in the morbidity and mortality, with most patients requiring initiation of renal replacement therapy such as hemodialysis. While the exact mechanism of both the muscle and kidney injury in this setting remains unknown, several hypotheses exist, with some research suggesting multiple yet distinct processes occurring in both target organs. Case presentation In this case report, we describe a 53-year-old African American man who presented with Legionella pneumophila pneumonia complicated by rhabdomyolysis and acute kidney injury. He was treated with aggressive fluid resuscitation and a 2-week course of azithromycin. His clinical status improved without necessitating renal replacement therapy or mechanical ventilation. We postulate that early recognition and treatment were key to his recovery. He was discharged 10 days later without recurrence of rhabdomyolysis at the time of this report. Conclusion While there are several well-established and more common causes of rhabdomyolysis, clinicians should recognize Legionella sp. as an etiology, given its association with significant morbidity and mortality