FPolymer: A Program for 3D Structure Generation and OPLS Topology of Polymers with High Molecular Mass

The need to study polymeric systems with high molecular masses by techniques such as molecular dynamics using free-use software, coupled with the difficulty of parameterizing such systems, led to the creation of the FPolymer program. This program was built in C++ language using the QT-creator framework and has a simple and intuitive interface. The main function of the program is to use previously parameterized trimers of any polymer to generate a structure with the number of repeating units indicated by the user. As output of the program, the user receives a file <file>.pdb containing the structure of the polymer and a file <file>.top with the topology prepared to perform youngest molecular dynamics in the GROMAS program. DOI: http://dx.doi.org/10.17807/orbital.v14i1.1698 &nbsp

FPolymer: A Program for 3D Structure Generation and OPLS Topology of Polymers with High Molecular Mass

The need to study polymeric systems with high molecular masses by techniques such as molecular dynamics using free-use software, coupled with the difficulty of parameterizing such systems, led to the creation of the FPolymer program. This program was built in C++ language using the QT-creator framework and has a simple and intuitive interface. The main function of the program is to use previously parameterized trimers of any polymer to generate a structure with the number of repeating units indicated by the user. As output of the program, the user receives a file .pdb containing the structure of the polymer and a file .top with the topology prepared to perform youngest molecular dynamics in the GROMAS program. DOI: http://dx.doi.org/10.17807/orbital.v14i1.1698

Long-Lasting Efficacy of Radio Electric Asymmetric Conveyer Neuromodulation Treatment on Functional Dysmetria, an Adaptive Motor Behavior

BackgroundFluctuating asymmetry (FA) is widely defined as the deviation from perfect bilateral symmetry and is considered an epigenetic measure of environmental stress. Rinaldi and Fontani hypothesized that the FA morpho-functional changes originate from an adaptive motor behavior determined by functional alterations in the cerebellum and neural circuits, not caused by a lesion, but induced by environmental stress. They called this phenomenon functional dysmetria (FD). On this premise, they developed the radio electric asymmetric conveyer (REAC) technology, a neuromodulation technology aimed at optimizing the best neuro-psycho-motor strategies in relation to environmental interaction.AimsPrevious studies showed that specific REAC neuro postural optimization (NPO) treatment can induce stable FD recovery. This study aimed to verify the duration of the NPO effect in inducing the stable FD recovery over timeMaterials and methodsData were retrospectively collected from a population of 29,794 subjects who underwent a specific semiological FD assessment and received the NPO treatment, regardless of the pathology referred.ResultsThe analysis of the data collected by the various participants in the study led us to ascertain the disappearance of FD in 100% of the cases treated, with a stability of the result detected up to 18 years after the single administration of the REAC NPO treatment.ConclusionsThe REAC NPO neurobiological modulation treatment consisting of a single administration surprisingly maintains a very long efficacy in the correction of FD. This effect can be explained as the long-lasting capacity of the NPO treatment to induce greater functional efficiency of the brain dynamics as proven in previous studies

Using NMR to Study the Process of Rigid Polyurethane Depolymerization

Polyurethanes (PUs) have been widely used in several trade sections. Thereby, large amounts of waste are produced and need to be correctly disposed of. Research on this theme has been helping industries to apply recycling processes that are cheap and efficient. In this work, the glycolysis of a rigid PU was performed using different catalysts. 1H NMR analysis was used to obtain the rate of PU depolymerization. Glycerol (GCL) and diethylene glycol (DEG) were tested as glycolysis agents. The PU was synthesized to be free of additives in the depolymerization process, and its characterization was performed using FTIR and 1H NMR analyses. The use of NaOH as a catalyst showed a better conversion rate, as is already known in the literature. Ionic liquids (LIs) also presented good results, which can be improved by modifying the reaction conditions. To determine the composition of the mixture of products in the depolymerization reaction, diffusion ordered spectroscopy 1H NMR (DOSY-NMR) was used. DOSY-NMR indicated a complex mixture of reaction by-products, differently from the 1H NMR data, which indicated the formation of a simple diamine-terminated by-product. DOI: http://dx.doi.org/10.17807/orbital.v11i1.1385<br /

Role of resistance training in bone macro and micro damages in an estrogen absence animal model

AIMS: We evaluated the effects of resistance training (RT) on bone properties, morphology, and bone extracellular matrix (ECM) remodeling markers in an ovariectomy (OVX) rat model. MAIN METHODS: Thirty-six female rats were divided into four groups: sham sedentary, OVX sedentary, sham RT, and OVX RT. Rats performed RT for ten weeks, during which they climbed a ladder with progressive loads attached to the tail. Tibias were stored for dual-energy X-ray densitometry (DXA), micro-computed tomography (micro-CT), and biomechanical, biophysical, and biochemical analysis. Femurs were stored for morphological, gene expression, and gelatin zymography analysis. KEY FINDINGS: OVX decreased bone mineral density, stiffness, maximal load, and calcium content, which was reversed by RT. The trabecular number, connectivity, and MMP-13 gene expression decreased in OVX groups. Furthermore, OVX increased run-related transcription factor-2 (RUNX-2) and osteoprotegerin (OPG) gene expression, and increased the number of adipocytes in bone marrow and MMP-2 activity. SIGNIFICANCE: RT was efficient in preventing or reversing changes in bone biomechanical properties in OVX groups, improving fracture load and resilience, which is relevant to prevent fractures. On the other hand, RT did not decrease the number of bone adipocytes in the OVX-RT group. However, RT was efficient for increasing trabecular thickness and cortical bone volume, which improved bone resistance. Our findings provide further insights into the mechanisms involved in the role of RT in OVX damage protection

Universal Dependencies 2.8.1

Universal Dependencies is a project that seeks to develop cross-linguistically consistent treebank annotation for many languages, with the goal of facilitating multilingual parser development, cross-lingual learning, and parsing research from a language typology perspective. The annotation scheme is based on (universal) Stanford dependencies (de Marneffe et al., 2006, 2008, 2014), Google universal part-of-speech tags (Petrov et al., 2012), and the Interset interlingua for morphosyntactic tagsets (Zeman, 2008). Version 2.8.1 fixes a bug in 2.8 where a portion of the Dutch Alpino treebank was accidentally omitted

Universal Dependencies 2.7

Universal Dependencies is a project that seeks to develop cross-linguistically consistent treebank annotation for many languages, with the goal of facilitating multilingual parser development, cross-lingual learning, and parsing research from a language typology perspective. The annotation scheme is based on (universal) Stanford dependencies (de Marneffe et al., 2006, 2008, 2014), Google universal part-of-speech tags (Petrov et al., 2012), and the Interset interlingua for morphosyntactic tagsets (Zeman, 2008)

Universal Dependencies 2.10

Universal Dependencies is a project that seeks to develop cross-linguistically consistent treebank annotation for many languages, with the goal of facilitating multilingual parser development, cross-lingual learning, and parsing research from a language typology perspective. The annotation scheme is based on (universal) Stanford dependencies (de Marneffe et al., 2006, 2008, 2014), Google universal part-of-speech tags (Petrov et al., 2012), and the Interset interlingua for morphosyntactic tagsets (Zeman, 2008)