Consistent acetonitrile molecular models for both standard and computationally efficient molecular dynamics studies

Acetonitrile is widely utilized in scientific research, presenting an ideal solvent media for a large number of organic reactions. Its use at the industrial scale ranges from the production of molecules of pharmaceutical interest to photographic films. Additionally, certain enzyme based catalytic processes show great functionality in Acetonitrile media. Furthermore, numerous enzymes continue to act as efficient biocatalyzers in acetonitrile solution, showing in some cases significant changes in their original specificity and selectivity. Consequently, the study of the behavior of such proteins in this solvent by means of potent computational methods such as Molecular Dynamics results of great interest. Many molecular models for Acetonitrile have been developed for use in Molecular Dynamic studies. Nevertheless, all acetonitrile models developed up to date are only capable of performing reasonably when used with integration time-steps no greater than 2 femtoseconds (fs). We present two molecular models for acetonitrile which perform both efficiently and reliably with integration time steps of up to 4 fs. Furthermore, the optimization procedure used has enabled to achieve this performance improvement at no cost as regards the agreement between the experimental macroscopic data for Acetonitrile and the corresponding properties evaluated for the models here presented.Fil: Alvarez, Hugo Ariel. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Física de Líquidos y Sistemas Biológicos (i); Argentina. Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biologicas; ArgentinaFil: Llerena Suster, Carlos Rafael. Universidad Nacional de la Plata. Facultad de Cs.exactas. Departamento de Cs.biologicas. Laboratorio de Invest.de Proteinas Vegetales; ArgentinaFil: Mccarthy, Andrés Norman. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico la Plata. Instituto de Física de Líquidos y Sistemas Biológicos (i); Argentina. Universidad Nacional de la Plata. Facultad de Ciencias Exactas. Departamento de Ciencias Biologicas; Argentin

Conjugated linoleic acid decreases fat accretion in pigs evaluation by dual-energy X-ray absorptiometry

Thirty female Large White &times; Landrace pigs (average weight 57&middot;2 (SD 1&middot;9) kg) were allocated to one of six dietary treatments containing 0, 1&middot;25, 2&middot;5, 5&middot;0, 7&middot;5 or 10&middot;0 g 55 % conjugated linoleic acids (CLA) isomers (CLA-55)/kg diet and fed for 8 weeks. Each pig was scanned at 0, 28 and 56 d and again at post slaughter using dual-energy X-ray absorptiometry (DXA) to determine the temporal pattern of body composition responses. Values determined by DXA were adjusted using regression equations generated from validation experiments between chemically and DXA-predicted values. Overall, there was a significant linear reduction in fat content with the increasing levels of CLA in the diet (P=0&middot;007, P=0&middot;011, P=0&middot;008 at week 4, week 8 and for the carcass, respectively). The greatest improvement was recorded at the early stages of CLA supplementation and for the highest dose of CLA (week 4, -19&middot;2 % compared with week 8, -13&middot;7 %). In the first 4 weeks of feeding CLA, pigs receiving 10 g CLA-55/kg diet deposited 93 g less fat/d than pigs fed basal diets (P=0&middot;002) compared with only 6 g less fat than control animals in the final 4 weeks. Lean content and lean deposition rate were maximised at 5 and 2&middot;5 g CLA-55/kg diet for the first 4 weeks (P=0&middot;016) and the final 4 weeks of treatment (P=0&middot;17), respectively. DXA estimates of bone mineral content and bone mineral density were not affected by CLA supplementation throughout the experiment. These data demonstrate that dietary CLA decreases body fat in a dose-dependent manner and that the response is greatest over the initial 4 weeks of treatment.<br /

Policies and reporting guidelines for small biopsy specimens of mediastinal masses

目前，胸腺恶性肿瘤治疗方案大多是根据术\ud 后病理确定，然而，多数临床治疗决策需要在术前\ud 通过活检小标本的病理报告来制定。所以，术前活\ud 检小标本的正确获取和病理解读对治疗决策的制定\ud 显得非常重要[1]。这些标本包括细针活检标本，带\ud 芯穿刺活检标本和手术切取活检标本[2-7]。由于胸\ud 腺肿瘤的病理诊断对组织的获取方法和获取量都有较高\ud 的要求，加之对病理的描述也没有统一的标准，使得小\ud 标本在诊断胸腺瘤方面存在诸多问题。为此，ITMIG在\ud 病理科医生和外科医生回顾相关文献和提出初步建议的\ud 基础上，经集体讨论制定了活检规范操作流程，提出了\ud 对纵隔肿物小活检标本处理和病理报告的建议。旨在为\ud 术前患者的治疗提供一个统一和具有循证医学证据的方\ud 法；同时，将有利于全球数据之间的比较和开展合作研\ud 究，充分利用医疗资源

The Effects of euro Adoption on the Slovak Economy

In this study we assess the effects of euro adoption from an economic perspective. The benefits and disadvantages of Slovak entry to the euro area were discussed already when the euro adoption strategy was adopted. This analysis utilizes the latest information, using the set euro adoption date and the chosen euro adoption scenario. We attempt to quantify the most important effects, so that the costs and benefits can be compared. The costs and risks related to the euro area entry will depend on economic conditions and policies. Therefore we analyze the economic policies, which should support euro adoption, the issues of optimal timing of euro area entry and the impacts of euro adoption on citizens, businesses and the state administration.

T-lymphocyte-rich thymoma and myasthenia gravis in a Siberian tiger (Panthera tigris altaica)

A 10-year-old captive male Siberian tiger (Panthera tigris altaica) presented with acute onset collapse, vomiting and dyspnoea, preceded by a 6-month period of progressive muscle wasting. Following humane destruction, post-mortem examination revealed a large multilobulated mass in the cranial mediastinum, which was diagnosed as a T-lymphocyte-rich thymoma with the aid of immunohistochemistry. Retrospective serology for acetylcholine receptor antibodies (titre 3.90 nmol/l) confirmed a diagnosis of thymoma-associated myasthenia gravis. Thymomas are reported rarely in wild carnivores, but when detected they appear to be similar in morphology to those seen in domestic carnivores and may also be accompanied by paraneoplastic syndromes. The clinical signs of myasthenia gravis in the tiger were consistent with those reported in cats and dogs and the condition is proposed as an important differential diagnosis for generalized weakness in captive Felidae

Court Order Regarding Deposition of Cynthia Cooper

Judge Suster found that the testimony of Cynthia Cooper is relevant to the administration of justice and that the State of Ohio may depose her