Evaluation of the Epidemic Situation of Anthrax in Armenia Over the Last Decade.

Introduction: Anthrax is a World Organisation for Animal Health (WOAH)-listed disease that must be reported upon confirmation based on the Terrestrial Animal Health Code. Anthrax poses a serious health issue for unvaccinated livestock, is a threat to humans through interaction with contaminated livestock and animal products and is endemic in many areas throughout the world, including the Transcaucasian Region. Despite several control and eradication efforts that have been implemented by the government of the Republic of Armenia (RA), sporadic cases of anthrax are still reported.

Duration of Immunity in Cattle to Lumpy Skin Disease Utilizing a Sheep Pox Vaccine.

The transmission of lumpy skin disease (LSD) occurs through ticks, mosquitoes, and flies. The most effective way to combat LSD is to conduct large-scale vaccination, covering the entire cattle population with safe and effective vaccines, while introducing restrictions on the movement of livestock. The first and only LSD cases that occurred in Armenia happened in 2015,and they were controlled with the use of a once yearly heterologous sheep pox vaccine for cattle in high-risk areas.

Pynta─An Automated Workflow for Calculation of Surface and Gas-Surface Kinetics.

Many important industrial processes rely on heterogeneous catalytic systems. However, given all possible catalysts and conditions of interest, it is impractical to optimize most systems experimentally. Automatically generated microkinetic models can be used to efficiently consider many catalysts and conditions.

The Serological Response in Cattle following Administration of a Heterologous Sheep Pox Virus Strain Vaccine for Protection from Lumpy Skin Disease; Current Situation in Armenia.

Lumpy skin disease (LSD) is a highly infectious viral disease of cattle caused by LSD virus (LSDV), which was first reported in Armenia in late 2015. It was identified in pasture-raised cattle near the border with Iran. Currently, vaccination plays a key role in preventing further incursion of disease in high-risk areas.

Sella, an Open-Source Automation-Friendly Molecular Saddle Point Optimizer.

We present a new algorithm for the optimization of molecular structures to saddle points on the potential energy surface using a redundant internal coordinate system. This algorithm automates the procedure of defining the internal coordinate system, including the handling of linear bending angles, for example, through the addition of dummy atoms. Additionally, the algorithm supports constrained optimization using the null-space sequential quadratic programming formalism.

Quantifying the Impact of Parametric Uncertainty on Automatic Mechanism Generation for CO Hydrogenation on Ni(111).

Automatic mechanism generation is used to determine mechanisms for the CO hydrogenation on Ni(111) in a two-stage process while considering the correlated uncertainty in DFT-based energetic parameters systematically. In a coarse stage, all the possible chemistry is explored with gas-phase products down to the ppb level, while a refined stage discovers the core methanation submechanism. Five thousand unique mechanisms were generated, which contain minor perturbations in all parameters.

Geometry optimization speedup through a geodesic approach to internal coordinates.

We present a new geodesic-based method for geometry optimization in a basis set of redundant internal coordinates. Our method updates the molecular geometry by following the geodesic generated by a displacement vector on the internal coordinate manifold, which dramatically reduces the number of steps required to converge to a minimum. Our method can be implemented in any existing optimization code, requiring only implementation of derivatives of the Wilson B-matrix and the ability to numerically solve an ordinary differential equation.

Accelerated Saddle Point Refinement through Full Exploitation of Partial Hessian Diagonalization.

Identification and refinement of first order saddle point (FOSP) structures on the potential energy surface (PES) of chemical systems is a computational bottleneck in the characterization of reaction pathways. Leading FOSP refinement strategies for modestly sized molecular systems require calculation of the full Hessian matrix, which is not feasible for larger systems such as those encountered in heterogeneous catalysis. For these systems, the standard approach to FOSP refinement involves iterative diagonalization of the Hessian, but this comes at the cost of longer refinement trajectories due to the lack of accurate curvature information.

Multiparameter spectral representation of noise-induced competence in Bacillus subtilis.

In this work, the problem of representing a stochastic forward model output with respect to a large number of input parameters is considered. The methodology is applied to a stochastic reaction network of competence dynamics in Bacillus subtilis bacterium. In particular, the dependence of the competence state on rate constants of underlying reactions is investigated.

Pathology of porcine peripheral white blood cells during infection with African swine fever virus.

Background: African swine fever virus (ASFV) is the causative agent of African swine fever (ASF) that is the significant disease of domestic pigs. Several studies showed that ASFV can influence on porcine blood cells in vitro. Thus, we asked ourselves whether ASFV infection results in changes in porcine blood cells in vivo.

Sources of cell-to-cell variability in canonical nuclear factor-κB (NF-κB) signaling pathway inferred from single cell dynamic images.

The canonical nuclear factor-κB (NF-κB) signaling pathway controls a gene network important in the cellular inflammatory response. Upon activation, NF-κB/RelA is released from cytoplasmic inhibitors, from where it translocates into the nucleus, subsequently activating negative feedback loops producing either monophasic or damped oscillatory nucleo-cytoplasmic dynamics. Although the population behavior of the NF-κB pathway has been extensively modeled, the sources of cell-to-cell variability are not well understood.