Miracle-dz/UniFAR-FTUs huggingface dataset:
A Road Network Selection Process Based on Data Enrichment and Structure Detection

In the context of geographical database generalization, this article deals with a generic process for road network selection. It is based on the geographical context, which is made explicit, and on the preservation of characteristic structure. It relies on literature that is adapted and collected. The first step is to detect significant structures and patterns of the road network such as roundabouts or highway interchanges. It allows the initial dataset to be enriched with explicit geographic structures that were implicit in the initial data. It helps both to make the geographical context explicit and to preserve characteristic structures. Then this enrichment is used as knowledge input for the following step: that is, the selection of roads in rural areas using graph theory techniques. After that, urban roads are selected by means of a block aggregation complex algorithm. Continuity between urban and rural areas is guaranteed by modelling continuity using strokes. Finally, the previously detected characteristic structures are typified to maintain their properties in the selected network. This automated process has been fully implemented on Clarity™ and tested on large datasets.
Molecular dynamics simulations of the intrinsically disordered protein amelogenin

Amelogenin refers to a class of intrinsically disordered proteins that are the major constituents of enamel matrix derivative (EMD), an extract of porcine fetal teeth used in regenerative periodontal therapy. Modifications in molecular conformation induced by external stresses, such as changes in temperature or pH, are known to reduce the effectiveness of EMD. However, detailed descriptions of the conformational behavior of native amelogenin are lacking in the open literature. In the present work, a molecular model for the secondary and tertiary structure of the full-length major porcine amelogenin P173 was constructed from its primary sequence by replica exchange molecular dynamics (REMD) simulations. The REMD results for isolated amelogenin molecules at different temperatures were shown to be consistent with the available spectroscopic data. They therefore represent an important first step toward the simulation of the intra- and intermolecular interactions that mediate self-organization in amelogenin and its behavior in the presence of other EMD components under conditions representative of its therapeutic application.
Optimal Routefinding with Unlimited Possible Directions of Movement

Finding optimal paths through raster databases is limited by the very nature of the raster data itself. This limitation restricts the possible directions of movement through the database from the infinite possibilities found in the real world to a finite number of possibilities defined by the cell‐to‐cell movement that characterizes raster databases. A Triangulated Irregular Network (TIN)‐based alternative optimization model that allows unlimited possible directions of movement is presented. While not without its own limitations, this new approach offers a viable alternative to raster‐based optimal routefinding.
The world of the newborn

An examination of the perceptions and abilities of the newly born baby and a comparison of those percpeptions with those of an adult. The authors detail how the world smells and feels to the tiny child, answering questions about how these perceptions differ from those of an adult. The text is based on the author's own and scientific research and is explained in a comprehensive manner. The book is aimed towards pregnant mothers and parents of newborn or young babies.
Neuro/Trauma Intensive Care Unit Nurses’ Perception of the Use of the Full Outline of Unresponsiveness Score Versus the Glasgow Coma Scale When Assessing the Neurological Status of Intensive Care Unit Patients

Introduction:This study compares the Full Outline of Unresponsiveness (FOUR) Score scale with the Glasgow Coma Scale (GCS) when evaluating a patient’s level of responsiveness in the neuro/trauma intensive care unit of a large medical center. This new scoring tool evaluates 4 functional categories: eye response, motor response, brainstem reflexes, and respiratory pattern. Aims and Methods:A total of 57 patients 18 years or older were randomly selected as a convenience sample of those admitted to the neuro/trauma intensive care unit and were assessed using both the standard GCS and the FOUR Score scale. The raters then completed a short survey (43 completed) to compare the 2 tools. Results:Rater agreement was very good with the FOUR Score scale and for the GCS; however, nurses favored the use of the FOUR Score scale (81.4%) over the GCS (0.00%) to assess the neurological responsiveness of their patients as the generally accepted assessment tool. Conclusion:The FOUR Score scale provides a reliable neurological assessment of intubated patients where the GCS does not differentiate patient status once intubated.
Minimally Invasive Colorectal Resection for Benign Pathology Is Associated With Persistent Proangiogenic Plasma Compositional Changes

BACKGROUND: Minimally invasive colorectal resection for cancer is associated with increased plasma levels of numerous proangiogenic proteins for 3 to 4 weeks postoperatively, and plasma from postoperative weeks 2 and 3 stimulates proangiogenic endothelial cell behavior in vitro. It is unknown if similar plasma changes occur after minimally invasive colorectal resection for benign pathology. OBJECTIVE: The aim of this study is to assess 1) plasma levels of angiopoetin-2, placental growth factor, and soluble vascular cell adhesion molecule-1 after minimally invasive colorectal resection for benign pathology and 2) postoperative plasma’s effects on in vitro endothelial cell proliferation (branch point formation), migration, and invasion. DESIGN: Prospectively gathered plasma samples taken from patients undergoing colorectal resection who consented to participate in an institutional review board-approved plasma and data bank were used for ELISAs and in vitro endothelial cell studies. SETTINGS: The plasma and clinical data used were collected at 3 hospitals. PATIENTS: Patients undergoing minimally invasive colorectal resection for benign indications who were enrolled in a plasma/data bank and for whom adequate samples and volumes of plasma were available were included in the study. MAIN OUTCOME MEASURES: Perioperative plasma levels of angiopoetin-2, placental growth factor, and soluble vascular cell adhesion molecule-1 were the primary outcomes measured. In vitro rates of endothelial cell branch point formation, migration, and invasion were determined after the addition of preoperative and postoperative plasma samples to endothelial cell cultures. RESULTS: Plasma from 86 patients undergoing minimally invasive colorectal resection for benign indications was assessed (diverticulitis, 30; benign polyps, 56). Plasma levels of angiopoetin-2, placental growth factor, and soluble vascular cell adhesion molecule-1 were significantly increased for 3 to 4 weeks postoperatively compared with preoperative levels. In regard to the endothelial cell culture assays, significantly increased endothelial cell branch point formation, invasion, and migration results were noted with plasma from the second and third weeks postoperatively in comparison with preoperative culture results. LIMITATIONS: The weaknesses of this study are the limited numbers of late postoperative plasma samples and the need to bundle late samples into 7- to 12-day time blocks. CONCLUSIONS: Minimally invasive colorectal resection for benign pathology is associated with persistent proangiogenic plasma alterations similar to those found in patients who have cancer. Surgical trauma and not the indication is the likely cause.
Rethinking medical professionalism: the role of information technology and practice innovations.

CONTEXT Physician leaders and the public have become increasingly concerned about the erosion of medical professionalism. Changes in the organization, economics, and technology of medical care have made it difficult to maintain competence, meet patients' expectations, escape serious conflicts of interest, and distribute finite resources fairly. Information technology (IT), electronic health records (EHRs), improved models of disease management, and new ways of relating to and sharing responsibility for patients' care can contribute to both professionalism and quality of care. METHODS The potential of IT, EHRs, and other practice facilitators for professionalism is assessed through diverse but relevant literatures, examination of relevant websites, and experience in working with medical leaders on renewing professionalism. FINDINGS IT and EHRs are the basis of needed efforts to reinforce medical competence, improve relationships with patients, implement disease management programs, and, by increasing transparency and accountability, help reduce some conflicts of interest. Barriers include the misalignment of goals with payment incentives and time pressures in meeting patients' expectations and practice demands. Implementing IT and EHRs in small, dispersed medical practices is particularly challenging because of short-term financial costs, disruptions in practice caused by learning and adaptation, and the lack of confidence in needed support services. Large organized systems like the VA, Kaiser Permanente, and general practice in the United Kingdom have successfully overcome such challenges. CONCLUSIONS IT and the other tools examined in this article are important adjuncts to professional capacities and aspirations. They have potential to help reverse the decline of primary care and make physicians' practices more effective and rewarding. The cooperation, collaboration, and shared responsibility of government, insurers, medical organizations, and physicians, as well as financial and technical support, are needed to implement these tools in the United States' dispersed and fragmented medical care system.
Helping smokers quit: understanding the barriers to utilization of smoking cessation services.

CONTEXT Counseling smokers to quit smoking and providing them with pharmaceutical cessation aides are among the most beneficial and cost-effective interventions that clinicians can offer patients. Yet assistance with quitting is not universally covered by health plans or offered by all clinicians. Analysis of stakeholders' perspectives and interests can identify the barriers to more widespread provision of cessation services and suggest strategies for the public policy agenda to advance smoking cessation. METHODS Review of literature and discussions with representatives of stakeholders. FINDINGS All stakeholders-health plans, employers, clinicians, smokers, and the government-face barriers to broader smoking cessation activities. These range from health plans' perceiving that covering counseling and pharmacotherapy will increase costs without producing commensurate health care savings, to clinicians' feeling unprepared and uncompensated for counseling. Like other preventive measures aimed at behavior, efforts directed at smoking cessation have marginal status among health care interventions. State governments can help correct this status by increasing Medicaid coverage of treatment and expanding coverage for state employees. The federal government can promote the adoption of six initiatives recommended by a government subcommittee on cessation: set up a national quit line, develop a media campaign to encourage cessation, include cessation benefits in all federally funded insurance plans, create a research infrastructure to improve cessation rates, develop a clinician training agenda, and create a fund to increase cessation activities through a new $2 per pack cigarette excise tax. Both the federal and state governments can increase cessation by adopting policies such as the higher cigarette tax and laws prohibiting smoking in workplaces and public places. CONCLUSIONS Public policy efforts should assume greater social responsibility for smoking cessation, including more aggressive leadership at the state and federal levels, as well as through advocacy, public health, and clinician organizations.
Copper(II), cobalt(II) and nickel(II) complexes of lapachol: synthesis, DNA interaction, and cytotoxicity

Three novel copper(II), cobalt(II), and nickel(II) complexes of lapachol (Lap) containing 110-phenanthroline (phen) ligand, [M(Lap)2(phen)] (M=Cu(II), 1, Co(II), 2, and Ni(II), 3), have been synthesized and characterized using, elemental analysis and spectroscopic studies. Their interactions with calf thymus DNA (CT DNA) were investigated using viscosity, thermal denaturation, circular dichorism, fluorescence quenching, and electronic absorption spectroscopy. The DNA cleavage abilities of 1–3 have been studied, where cleavage activity of copper complex 1 is more than the complexes 2 and 3. The in vitro cytotoxic potential of the complexes 1–3 against human cervical carcinoma (HeLa), human liver hepatocellular carcinoma (HepG-2), and human colorectal adenocarcinoma (HT-29) cells indicated their promising antitumor activity with quite low IC50 values in the range of . 15–2.41 μM, which are lower than those of cisplatin.
Prevenção da xerostomia e da mucosite oral induzidas por radioterapia com uso do laser de baixa potência

OBJECTIVE: To verify if the use of InGaAIP laser with 685 nm wave length can reduce the xerostomy incidence, the oral mucositis severity and the pain related to mucositis in patients with head and neck cancer submitted to radiotherapy. MATERIALS AND METHODS: Sixty patients presenting head and neck carcinoma were submitted to radiotherapy with daily doses of 1.8 to 2.0 Gy and a final dose of 45 to 72 Gy. The salivary volume was evaluated in the first and fifteenth days, at the end of the treatment and after 15 and 30 days. The oral mucositis was evaluated on a weekly basis. Twenty-nine patients were submitted to radiotherapy without laser and 31 were submitted to radiotherapy and laser with daily doses of 2 joules/cm² in predetermined areas of the oral mucosa and the parotid and submandibular glands. RESULTS: In the group submitted to radiotherapy and laser the incidence of mucositis (p < 0.001) and pain (p < 0.016) was significantly lower and the salivary volume (p < 0.001) was kept higher during and after the treatment. CONCLUSION: The group of patients submitted to radiotherapy and laser had lower incidence of xerostomy, oral mucositis and pain when compared to the group treated with radioteraphy without laser, producing statistically significant results.
Adjuvant Chemotherapy for T1 Node-Positive Colon Cancers Provides Significant Survival Benefit

BACKGROUND:Contemporary treatment of node-positive (N+) colon cancer consists of adjuvant chemotherapy; however, randomized data supporting this practice were derived from lesions T2 or greater. Minimal data exist regarding the use and need for adjuvant chemotherapy in T1N+ disease. OBJECTIVE:The aim of this study was to determine treatment trends and the effects of adjuvant chemotherapy on T1N+ colon cancers by using the National Cancer Database. DESIGN:This was a retrospective study. Baseline demographics, tumor, and cancer treatment characteristics were compared. Groups were matched on the propensity to receive chemotherapy. Adjusted long-term survival stratified by chemotherapy use was compared by using the Kaplan-Meier method with the log-rank test. Predictors of not receiving chemotherapy were identified by using a multivariable logistic regression model. SETTINGS:Data were collected from the National Cancer Database, which collects cancer data from over 1500 cancer centers. PATIENTS:We identified patients from 1998 to 2006 with T1N+ disease, excluding those with metastatic disease or previous cancer. Patients were stratified based on whether or not they received chemotherapy. MAIN OUTCOME MEASURES:The primary outcome measure of this study was long-term survival. RESULTS:Three thousand one hundred thirty-seven patients had T1N+ disease; 70.6% (n = 2216) received chemotherapy, and utilization significantly increased from 1998 to 2011 (p < 0.001). Unadjusted analysis revealed that patients treated with chemotherapy were statistically younger and healthier, and had shorter postoperative lengths of stay (all p < 0.001). Unadjusted 5-year survival was higher in patients receiving chemotherapy (87.9% vs 63.0% in patients with no chemotherapy; p < 0.001) and this persisted after propensity matching with (83.4% and 63.0% in patients with or without chemotherapy; p < 0.001). Only age (OR, 0.29; p < 0.001) predicted not receiving chemotherapy. LIMITATIONS:Limitations include potential selection bias as well as the inability to compare disease-free survival/recurrence. CONCLUSIONS:Adjuvant chemotherapy appears to significantly improve long-term survival in patients receiving chemotherapy in T1N+ disease. Thus, the use of chemotherapy in T1N+ disease is justified and provides a highly significant survival benefit.
Recognition dynamics of dopamine to human Monoamine oxidase B: role of Leu171/Gln206 and conserved water molecules in the active site cavity

The human Monoamine oxidase (hMAO) metabolizes several biogenic amine neurotransmitters and is involved in different neurological disorders. Extensive MD simulation studies of dopamine-docked hMAO B structures have revealed the stabilization of amino-terminal of the substrate by a direct and water-mediated interaction of catalytic tyrosines, Gln206, and Leu171 residues. The catechol ring of the substrate is stabilized by Leu171(C–H)⋯π(Dop)⋯(H–C) Ile199 interaction. Several conserved water molecules are observed to play a role in the recognition of substrate to the enzyme, where W1 and W2 associate in dopamine– FAD interaction, reversible dynamics of W3 and W4 influenced the coupling of Tyr435 to Trp432 and FAD, and W5 and W8 stabilized the catalytic Tyr188/398 residues. The W6, W7, and W8 water centers are involved in the recognition of catalytic residues and FAD with the N+- site of dopamine through hydrogen bonding interaction. The recognition of substrate to gating residues is made through W9, W10, and W11 water centers. Beside the interplay of water molecules, the catalytic aromatic cage has also been stabilized by π⋯water, π⋯C–H, and π⋯π interactions. The topology of conserved water molecular sites along with the hydration dynamics of catalytic residues, FAD, and dopamine has added a new feature on the substrate binding chemistry in hMAO B which may be useful for substrate analog inhibitor design.
Molecular dynamics simulations of Hsp40 J-domain mutants identifies disruption of the critical HPD-motif as the key factor for impaired curing in vivo of the yeast prion [URE3]

Genetic screens using Saccharomyces cerevisiae have identified an array of Hsp40 (Ydj1p) J-domain mutants that are impaired in the ability to cure the yeast [URE3] prion through disrupting functional interactions with Hsp70. However, biochemical analysis of some of these Hsp40 J-domain mutants has so far failed to provide major insight into the specific functional changes in Hsp40-Hsp70 interactions. To explore the detailed structural and dynamic properties of the Hsp40 J-domain, 20 ns molecular dynamic simulations of 4 mutants (D9A, D36A, A30T, and F45S) and wild-type J-domain were performed, followed by Hsp70 docking simulations. Results demonstrated that although the Hsp70 interaction mechanism of the mutants may vary, the major structural change was targeted to the critical HPD motif of the J-domain. Our computational analysis fits well with previous yeast genetics studies regarding highlighting the importance of J-domain function in prion propagation. During the molecular dynamics simulations several important residues were identified and predicted to play an essential role in J-domain structure. Among these residues, Y26 and F45 were confirmed, using both in silico and in vivo methods, as being critical for Ydj1p function.
Oncologic and Clinicopathologic Outcomes of Robot-Assisted Total Mesorectal Excision for Rectal Cancer

BACKGROUND: Minimally invasive rectal cancer surgery is challenging and technically difficult. Robotic technology offers a stable surgical platform with magnified 3-dimensional vision and endowristed instruments, which may facilitate the minimally invasive procedure. Data on short-term and long-term outcomes indicate results comparable to laparoscopic and open surgery. OBJECTIVE: We assessed the perioperative, clinicopathologic, and oncologic outcomes of robotic surgery for rectal cancer. DESIGN: This study was a review of a prospective database of patients over a 7-year period. SETTINGS: Procedures took place in the colorectal division at a tertiary hospital. PATIENTS: From August 2005 to October 2012, 101 patients with rectal cancer were operated on using the robotic approach. Rectal cancers were defined as tumors within 15 cm from the anal verge. INTERVENTIONS: Patients received either a totally robotic or a hybrid laparoscopic-robotic operation with rectal dissection performed robotically. MAIN OUTCOME MEASURES: Operative and perioperative data, pathologic outcomes, and disease-free and overall survival were examined. RESULTS: There were 63 men (62.4%) and 38 women (37.6%) in the study; the mean age was 61.5 years. Mid rectal and low rectal cancers composed 74.2% of cases. Preoperative chemoradiation was given to 74.3% of patients. Four conversions to open surgery occurred. Circumferential margin positivity was 5%, and median lymph node yield was 15. At a mean follow-up of 34.9 months, the disease-free survival was 79.2% and overall survival 90.1%. The mean cost of robotic surgery was $22,640 versus $18,330 for the hand-assisted laparoscopic approach (p = 0.005). LIMITATIONS: This was a single-institution study with no head-to-head comparative group. CONCLUSIONS: Robotic surgery for rectal cancer extirpation is safe and feasible. It has a low conversion rate, satisfies all measures of pathologic adequacy, and offers acceptable oncologic outcomes. Robotic surgery is significantly more expensive than hand-assisted laparoscopic surgery. The absence of randomized data limits recommending it as the standard of care at present.
Cell wall permeability assisted virtual screening to identify potential direct InhA inhibitors of Mycobacterium tuberculosis and their biological evaluation

The arising cases of isoniazid-resistance have motivated research interests toward new class of molecules known as direct InhA inhibitors. Here, a combine approach of shape-based pharmacophore and descriptor-based 2D QSAR was used to identify the potential direct InhA inhibitors. The approach is duly assisted with in vitro testing and molecular dynamics simulations. A combination of empirical parameters was derived to use as a filter for cell wall permeability while 2D QSAR was used as another filter to predict the biological activity. Both filters were applied to prioritize the molecules for biological evaluation against anti-TB activity. It led to 6 potential molecules which showed > 90% inhibition of H37Rv strain of Mycobacterium tuberculosis in BACTEC assay. Further, MMGBSA binding free energy of identified molecules was compared with available highly potent molecule, 5-hexyl-2-(2-methylphenoxy) phenol (IC50 = 5nM) using molecular dynamics simulations. It showed two molecules with comparatively higher affinity toward InhA as compared to potent molecule. It indicated the candidature of identified molecules to be further considered in anti-TB drug development pipeline.