Nwat-MMGBSA is a variant of MM-PB/GBSA based on the inclusion of a number of explicit water molecules that are the closest to the ligand in each frame of a molecular dynamics trajectory. This method demonstrated improved correlations between calculated and experimental binding energies in both protein-protein interactions and ligand-receptor complexes, in comparison to the standard MM-GBSA. A protocol optimization, aimed to maximize efficacy and efficiency, is discussed here considering penicillopepsin, HIV1-protease, and BCL-XL as test cases. Calculations were performed in triplicates on both classic HPC environments and on standard workstations equipped by a GPU card, evidencing no statistical differences in the results. No relevant differences in correlation to experiments were also observed when performing Nwat-MMGBSA calculations on 4 or 1 ns long trajectories. A fully automatic workflow for structure-based virtual screening, performing from library set-up to docking and Nwat-MMGBSA rescoring, has then been developed. The protocol has been tested against no rescoring or standard MM-GBSA rescoring within a retrospective virtual screening of inhibitors of AmpC β-lactamase and of the Rac1-Tiam1 protein-protein interaction. In both cases, Nwat-MMGBSA rescoring provided a statistically significant increase in the ROC AUCs of between 20 and 30%, compared to docking scoring or to standard MM-GBSA rescoring.

Building energy use accounts for almost 50% of the total CO 2 emissions in the UK. Most of the research has focused on reducing the operational impact of buildings, however in recent years many studies have indicated the significance of embodied energy in different building types. This paper primarily focuses on illustrating the relative importance of operational and embodied energy in a flexible use light distribution warehouse. The building is chosen for the study as it is relatively easy to model and represents many distribution centres and industrial warehouses in Europe.A carbon footprinting study was carried out by conducting an inventory of the major installed materials with potentially significant carbon impact and material substitutions covering the building structure. Ecotect computer simulation program was used to determine the energy consumption for the 25 years design life of the building. This paper evaluates alternative design strategies for the envelope of the building and their effects on the whole life emissions by investigating both embodied and operational implications of changing the envelope

Based on a 4-year longitudinal analysis of social media and mobile phone users in a Midwest US market, this study differentiates news content engagement from news medium engagement, proposes four levels of news engagement, and compares how social media and mobile media differ in their effects on engagement in news content and news medium between the general population and college students. The analysis shows a steady decline in the interest in political news but not in other types of news. Total news consumption time gradually declined among the general population, and the gap between general population and students diminished over time. Social media use positively predicts total news consumption time. Predictors of news engagement differ for different levels of news engagement.

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This study investigates the effects of dietary oregano essential oil (OEO) and vitamin E (Vit E) supplementation on meat quality, stress response and intestinal morphology in pigs following transport stress. A total of 288 finishing pigs were randomly assigned to three groups: a basal diet or a basal diet supplemented either with 200 mg/kg Vit E or 25 mg/kg OEO. After a 28-day feeding trial, total of 132 finishing pigs according diet and transport stress were assigned to one of four treatment groups: 1) control treatment without transport stress (Control group), 2) control treatment with 5-hr transport stress (Negative group), 3) Vit E treatment with 5-hr transport stress and 4) OEO treatment with 5-hr transport stress. Transport stress pigs had lower muscle 45 min pH (pHi) and higher drip loss than control pigs. Dietary OEO and Vit E supplementation significantly increased 45min pH under transport stress, and the OEO groups produced lower 24-hr drip loss values (P<0.05) than that of pigs from the negative group. The OEO-supplemented pigs showed decreased serum levels of creatine kinase (CK) and cortisol (P<0.05), and decreased Hsp 27 (heat shock protein 27) and Hsp 70 (heat shock protein 70) mRNA expression in the muscle (P<0.05). Additionally, histological analysis revealed intestinal epithelial damage in transport stress pigs that was reversed by dietary supplementation with OEO. In conclusion, supplementation with dietary OEO may be superior to supplementation with dietary Vit E in alleviating the meat quality, stress response and intestinal morphology of pigs after challenge due to transportation stress.