Folding of proteins in presculpted free energy landscape

Recent studies of the tube model of protein have indicated that the free energy landscape of proteins is presculpted by symmetry of the protein backbone and geometrical constraints played by the hydrogen bonds. In this study, we investigate the role of amino acid sequences in the folding of proteins. We consider two models that are differed by sequence specificity: the tube HP model with hydrophobic (H) and polar (P) sequences, and the tube Go model with native-centric contact potentials. Monte Carlo simulations are carried out for two sequences of length of 48 amino acids, whose ground states are a three-helix bundle and a GB1-like structure.  The results show that folding inthe Go model is more cooperative than in the HP model. In the HP model the collapse transition and the folding transition are separated, whereas in the Go model the two transitions coincide

Lung Volume Reduction Surgery in Patients with Heterogenous Emphysema: Selecting Perspective

BACKGROUND: Lung volume reduction surgery (LVRS) was introduced to alleviate clinical conditions in selected patients with heterogenous emphysema. Clarifying the most suitable patients for LVRS remained unclear. AIM: This study was undertaken to specifically analyze the preoperative factor affecting to LVRS. METHODS: The prospective study was conducted at 103 Military Hospital between July 2014 and April 2016. Severe heterogenous emphysema patients were selected to participate in the study. The information, spirometry, and body plethysmographic pulmonary function tests in 31 patients who underwent LVRS were compared with postoperative outcomes (changing in FEV1 and CAT scale). RESULTS: Of the 31 patients, there was statistically significant difference in the outcome of functional capacity, lung function between two groups (FEV1 ≤ 50% and > 50%) (∆FEV1: 22.46 vs 18.32%; p = 0.042. ∆CAT: 6.85 vs 5.07; p = 0.048). Changes of the FEV1 and CAT scale were no statistically significant differences in three groups residual volume. Patients with total lung capacity < 140% had more improved than others (∆FEV1: 23.81 vs 15.1%; p = 0.031). CONCLUSION: Preoperative spirometry and body plethysmographic pulmonary function tests were useful measures to selected severe heterogenous emphysema patients for LVRS. Patients with FEV1 ≤ 50%, TLC in the range of 100-140% should be selected

INVESTIGATION ON HYDROLOGIC PERFORMANCE OF PERVIOUS CONCRETE PAVEMENT BY FINITE ELEMENT ANALYSIS

Pervious concrete pavement has been used widely as an effective practice for water management in low-impact development techniques. The hydrologic performance of pervious concrete pavement depends significantly on the rainfall intensity and the designed slope. This study assessed the hydrologic performance of pervious concrete pavement by evaluating the time for surface ponding via finite element analysis. A series of simulations were carried out to explore the relationship between hydrologic performance and pervious concrete pavement by the Hydrus 2D program. The research’s results showed that as the slope increased, the time of surface ponding also increased. The data indicated that the slope variable had a low impact on the water level in pervious concrete pavement under a constant rainfall intensity. Observation of the effect of rainfall intensity showed that when the rainfall intensity increased twofold, the time for surface ponding dropped about two times. Furthermore, when surface ponding appeared, pervious concrete pavement at higher rainfall intensity had lower water content. The rainfall intensity also significantly affects the hydrologic performance of the pervious concrete pavement. This study only assessed the hydrologic performance by using the time for surface ponding via finite element analysis. Further experimental studies should be conducted to examine the relationship of other factors to the hydrologic performance of pervious concrete pavement

Crystal structure and Hirshfield surface analysis of 4-phenyl-3-(thio-phen-3-ylmeth-yl)-1<i>H</i>-1,2,4-triazole-5(4<i>H</i>)-thione.

In the title compound, C13H11N3S2, the phenyl ring is twisted from the 1,2,4-triazole plane by 63.35 (9)° and by 47.35 (9)° from the thio-phene plane. In the crystal, chains of mol-ecules running along the c-axis direction are formed by N-H⋯S inter-actions [graph-set motif C(4)]. The 1,2,4-triazole and phenyl rings are involved in π-π stacking inter-actions [centroid-centroid distance = 3.4553 (10) Å]. The thio-phene ring is involved in C-H⋯S and C-H⋯π inter-actions. The inter-molecular inter-actions in the crystal packing were further analysed using Hirshfield surface analysis, which indicates that the most significant contacts are H⋯H (35.8%), followed by S⋯H/H⋯S (26.7%) and C⋯H/H⋯C (18.2%)

EFFECT OF SOME DISPERSING AUXILIARIES ON NANOSILICA DISPERSION INTO PASSIVE CHROME TRIVALENT SOLUTION

In this paper, the dispersion of nanosilica in conversion solution trivalent chromium using variety of dispersion aids namely: SDS, PVP, AE-7, OP-10 and epomin. The results showed that the nanosilica could disperse in conversion solution in low pH (pH = 1.5). The solution containing nanosilica was uniform, having no agglomeration with SDS, PVP and AE-7 after 7-day preparation. The results of zeta potential and size distribution illustrated that AE-7 was the most effective for nanosilica dispersion in passive solution trivalent chromium with medium size of nanosilica in C2-nanosilica solution using AE-7 equal ~ 60 nm. However, there was a much diffirence size between the size of nanosilica in passive solution and initial nanosilica. As a result, nanosilica could disperse in passive solution at low pH with AE-7 but this was not effective enough to held dispersed solution in stable state

Low perception of malaria risk among the Ra-glai ethnic minority in south-central Vietnam: implications for forest malaria control

BACKGROUND: Despite Vietnam's success in reducing malaria mortality and morbidity over the last decade, malaria persists in the forested and mountainous areas of the central and southern provinces, where more than 50% of the clinical cases and 90% of severe cases and malaria deaths occur. METHODS: Between July 2005 and September 2006, a multi-method study, triangulating a malariometric cross-sectional survey and qualitative data from focused ethnography, was carried out among the Ra-glai ethnic minority in the hilly forested areas of south-central Vietnam. RESULTS: Despite the relatively high malaria burden among the Ra-glai and their general awareness that mosquitoes can transmit an unspecific kind of fever (84.2%), the use of bed nets, distributed free of charge by the national malaria control programme, remains low at the farmers' forest fields where the malaria risk is the highest. However, to meet work requirements during the labour intensive malaria transmission and rainy season, Ra-glai farmers combine living in government supported villages along the road with a second home or shelter at their slash and burn fields located in the forest. Bed net use was 84.6% in the villages but only 52.9% at the forest fields; 20.6% of the respondents slept unprotected in both places. Such low use may be explained by the low perception of the risk for malaria, decreasing the perceived need to sleep protected. Several reasons may account for this: (1) only 15.6% acknowledged the higher risk of contracting malaria in the forest than in the village; (2) perceived mosquito biting times only partially coincided with Anopheles dirus ss and Anopheles minimus A true biting times; (3) the disease locally identified as 'malaria' was hardly perceived as having an impact on forest farmers' daily lives as they were unaware of the specific kind of fevers from which they had suffered even after being diagnosed with malaria at the health centre (20.9%). CONCLUSIONS: The progressive confinement of malaria to minority groups and settings in the Greater Mekong sub-region implies that further success in malaria control will be linked to research into these specific socio-cultural contexts. Findings highlight the need for context sensitive malaria control policies; not only to reduce the local malaria burden but also to minimize the risk of malaria spreading to other areas where transmission has virtually ceased

Efficient recovery-based error estimation for the smoothed finite element method for smooth and singular linear elasticity

[EN] An error control technique aimed to assess the quality of smoothed finite element approximations is presented in this paper. Finite element techniques based on strain smoothing appeared in 2007 were shown to provide significant advantages compared to conventional finite element approximations. In particular, a widely cited strength of such methods is improved accuracy for the same computational cost. Yet, few attempts have been made to directly assess the quality of the results obtained during the simulation by evaluating an estimate of the discretization error. Here we propose a recovery type error estimator based on an enhanced recovery technique. The salient features of the recovery are: enforcement of local equilibrium and, for singular problems a ¿smooth + singular¿ decomposition of the recovered stress. We evaluate the proposed estimator on a number of test cases from linear elastic structural mechanics and obtain efficient error estimations whose effectivities, both at local and global levels, are improved compared to recovery procedures not implementing these features.Stephane Bordas would like to thank the partial financial support of the Royal Academy of Engineering and of the Leverhulme Trust for his Senior Research Fellowship Towards the next generation surgical simulators as well as the financial support for Octavio A. Gonzalez-Estrada and Stephane Bordas from the UK Engineering Physical Science Research Council (EPSRC) under grant EP/G042705/1 Increased Reliability for Industrially Relevant Automatic Crack Growth Simulation with the eXtended Finite Element Method. Stephane Bordas also thanks partial financial support of the European Research Council Starting Independent Research Grant (ERC Stg grant agreement No. 279578) and the FP7 Initial Training Network Funding under grant number 289361 "Integrating Numerical Simulation and Geometric Design Technology, INSIST". This work has been carried out within the framework of the research project DPI2010-20542 of the Ministerio de Ciencia e Innovacion (Spain). The financial support from Universitat Politecnica de Valencia, PROMETEO/2012/023 and Generalitat Valenciana are also acknowledged.González Estrada, OA.; Natarajan, S.; J.J. Ródenas; Nguyen-Xuan, H.; Bordas, S. (2013). Efficient recovery-based error estimation for the smoothed finite element method for smooth and singular linear elasticity. Computational Mechanics. 52(1):37-52. https://doi.org/10.1007/s00466-012-0795-6S3752521Liu GR, Dai KY, Nguyen TT (2006) A smoothed finite element method for mechanics problems. 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