Increasing the simulation performance of large-scale evacuations using parallel computing techniques based on domain decomposition

Evacuation simulation has the potential to be used as part of a decision support system during large-scale incidents to provide advice to incident commanders. To be viable in these applications, it is essential that the simulation can run many times faster than real time. Parallel processing is a method of reducing run times for very large computational simulations by distributing the workload amongst a number of processors. This paper presents the development of a parallel version of the rule based evacuation simulation software buildingEXODUS using domain decomposition. Four Case Studies (CS) were tested using a cluster, consisting of 10 Intel Core 2 Duo (dual core) 3.16 GHz CPUs. CS-1 involved an idealised large geometry, with 20 exits, intended to illustrate the peak computational speed up performance of the parallel implementation, the population consisted of 100,000 agents; the peak computational speedup (PCS) was 14.6 and the peak real-time speedup (PRTS) was 4.0. CS-2 was a long area with a single exit area with a population of 100,000 agents; the PCS was 13.2 and the PRTS was 17.2. CS-3 was a 50 storey high rise building with a population of 8000/16,000 agents; the PCS was 2.48/4.49 and the PRTS was 17.9/12.9. CS-4 is a large realistic urban area with 60,000/120,000 agents; the PCS was 5.3/6.89 and the PRTS was 5.31/3.0. This type of computational performance opens evacuation simulation to a range of new innovative application areas such as real-time incident support, dynamic signage in smart buildings and virtual training environments

A new class of glycomimetic drugs to prevent free fatty acid-induced endothelial dysfunction

Background: Carbohydrates play a major role in cell signaling in many biological processes. We have developed a set of glycomimetic drugs that mimic the structure of carbohydrates and represent a novel source of therapeutics for endothelial dysfunction, a key initiating factor in cardiovascular complications. Purpose: Our objective was to determine the protective effects of small molecule glycomimetics against free fatty acid­induced endothelial dysfunction, focusing on nitric oxide (NO) and oxidative stress pathways. Methods: Four glycomimetics were synthesized by the stepwise transformation of 2,5­dihydroxybenzoic acid to a range of 2,5­substituted benzoic acid derivatives, incorporating the key sulfate groups to mimic the interactions of heparan sulfate. Endothelial function was assessed using acetylcholine­induced, endotheliumdependent relaxation in mouse thoracic aortic rings using wire myography. Human umbilical vein endothelial cell (HUVEC) behavior was evaluated in the presence or absence of the free fatty acid, palmitate, with or without glycomimetics (1µM). DAF­2 and H2DCF­DA assays were used to determine nitric oxide (NO) and reactive oxygen species (ROS) production, respectively. Lipid peroxidation colorimetric and antioxidant enzyme activity assays were also carried out. RT­PCR and western blotting were utilized to measure Akt, eNOS, Nrf­2, NQO­1 and HO­1 expression. Results: Ex vivo endothelium­dependent relaxation was significantly improved by the glycomimetics under palmitate­induced oxidative stress. In vitro studies showed that the glycomimetics protected HUVECs against the palmitate­induced oxidative stress and enhanced NO production. We demonstrate that the protective effects of pre­incubation with glycomimetics occurred via upregulation of Akt/eNOS signaling, activation of the Nrf2/ARE pathway, and suppression of ROS­induced lipid peroxidation. Conclusion: We have developed a novel set of small molecule glycomimetics that protect against free fatty acidinduced endothelial dysfunction and thus, represent a new category of therapeutic drugs to target endothelial damage, the first line of defense against cardiovascular disease

New facile one-pot synthesis of S-alkyl thiolcarbamates from xanthogenate in water

A simple and efficient one-pot synthesis was developed for the preparation of S-alkyl thiolcarbamates from xanthogenate without catalyst using water as a solvent. The water can be recycled after removal of the product. The significant features of this protocol are: operational simplicity, mild reaction conditions, recycling of solvent and high product yields. Starting basic alkyl xanthogenate reacts with alkyl ammonium sulfate (aryl ammonium sulfate) and hydrogen peroxide (molar ratio 1:0.55:1) in water at 40 A degrees C for 1 h, followed by additional heating at 70-110 A degrees C for 1-2.3 h. Good to excellent yields were achieved using ammonium sulfate in 10 % molar excess