Artificial Intelligence Agents for Materials Sciences.

The artificial intelligence (AI) tools based on large-language models may serve as a demonstration that we are reaching a groundbreaking new paradigm in which machines themselves will generate knowledge autonomously. This statement is based on the assumption that the ability to master natural languages is the ultimate frontier for this new paradigm and perhaps an essential step to achieving the so-called general artificial intelligence. Autonomous knowledge generation implies that a machine will be able, for instance, to retrieve and understand the contents of the scientific literature and provide interpretations for existing data, allowing it to propose and address new scientific problems. While one may assume that the continued development of AI tools exploiting large-language models, with more data used for training, may lead these systems to learn autonomously, this learning can be accelerated by devising human-assisted strategies to deal with specific tasks. For example, strategies may be implemented for AI tools to emulate the analysis of multivariate data by human experts or in identifying and explaining patterns in temporal series. In addition to generic AI tools, such as Chat AIs, one may conceive personal AI agents, potentially working together, that are likely to serve end users in the near future. In this perspective paper, we discuss the development of this type of agent, focusing on its architecture and requirements. As a proof-of-concept, we exemplify how such an AI agent could work to assist researchers in materials sciences.

Controlling antimicrobial activity and drug loading capacity of chitosan-based layer-by-layer films.

We report on layer-by-layer (LbL) films of chitosans (CHI) and hyaluronic acid (HA) whose properties could be controlled by employing chitosans with different degrees of deacetylation (DD¯ ≈ 85%; 65%; 40%) and high average molecular weight (ca. 106 g/mol). In spite of their high molecular weight, these chitosans are soluble within a wide pH range, including physiological pH. HA/CHI LbL films produced from polymer solutions at pH 4.5 were thinner, smoother, more hydrophilic than those prepared at pH 7.2. This is attributed to the more extended conformation adopted by chitosan due to its very high charge density at low pH, favoring a compact chain packing during the film formation and resulting in lower film thickness and roughness. The smoother HA/CHI LbL films obtained at pH 4.5 were effective against Escherichia coli, while the thicker, rougher LbL films fabricated at pH 7.2 could be used in the controlled released of Rose Bengal dye. In summary, the tuning of only two parameters, i.e. solution pH and DD¯ of chitosans, provides access to a library of HA/CHI LbL films for tailored, diversified applications.

The prion fragment PrP106-127 adopts a secondary structure typical of aggregated fibrils in langmuir monolayers of brain lipid extract.

Understanding protein aggregation is essential to unveil molecular mechanisms associated with neurodegenerative diseases such as Alzheimer's, Huntington's and spongiform encephalopathy, particularly to determine the role of interaction with cell membranes. In this study, we employ Langmuir monolayers as cell membrane models to mimic interaction with the peptide KTNMHKHMAGAAAAGAVVGGLG-OH, a fragment from the human prion protein including residues 106-127, believed to be involved in protein aggregation. Using in situ polarization-modulated infrared reflection adsorption spectroscopy (PM-IRRAS) for Langmuir monolayers and FTIR for solid films, we found that PrP106-127 adopts mainly ß-sheets, random coils and ß-turns in Langmuir monolayers and in Langmuir-Blodgett (LB) and cast films. This also applies to monolayers and solid films made with PrP106-127 and a brain total lipid extract (BTLE). In contrast, some α-helices are observed in the secondary structure of PrP106-127 in monolayers, and especially in solid films, of 1,2-dioleoyl-sn-glycero-3-phosphocholine (DOPC). In summary, in a model representing brain cells (BTLE), the secondary structure of PrP106-127 is typical of fiber aggregates, while aggregation is unlikely if PrP106-127 interacts with a membrane model (DOPC) characteristic of mammalian cells.

Creating oscillons and oscillating kinks in two scalar field theories.

Oscillons are time-dependent, localized in space, extremely long-lived states in nonlinear scalar-field models, while kinks are topological solitons in one spatial dimension. In the present work, we show new classes of oscillons and oscillating kinks in a system of two nonlinearly coupled scalar fields in 1+1 spatiotemporal dimensions. The solutions contain a control parameter, the variation of which produces oscillons and kinks with a flat-top shape. The model finds applications in condensed matter, cosmology, and high-energy physics.

Cytogenetics and morphological delimitation between three species of Passiflora L. (subgenus Distephana Cervi).

Several studies on cytogenetic characterisation of passion flowers are helpful to elucidate doubts about taxa relationships, delimitation and classification into more coherent groups based on karyomorphological data. Molecular and conventional cytogenetic techniques were applied to three Passiflora species with red flowers, P. coccinea, P. vitifolia and P. tholozanii, for species karyotype relationships. Additionally, for descriptive morphology, were used flowers, leaves and seeds. Results describe for the first time the karyomorphological and chromosome number (2n = 18) for P. tholozanii. anova was performed (P < 0.05) and statistical significance for average chromosome size (CV: 16.53%) between species. Genomic in situ hybridisation (GISH) proved relationships between P. coccinea and P. tholozanii, which suggests a common origin, however, we could not identify hybridisation between genomic probes from P. vitifolia in P. tholozanii chromosomes. Among the species analysed, P. tholozanii has great similarity in karyotypic and morphology to P. coccinea but not to P. vitifolia. We suggest the inclusion of P. tholozanii in the same subgenus and section as P. coccinea based on the similarity in karyomorphological and morphological traits between the species. Additionally, GISH might indicate a common or hybrid origin of P. tholozanii.

Immigrants' access to health care: Problems identified in a high-risk tuberculosis population.

INTRODUCTION: Immigrants may utilize health care services differently than other residents and may also have a greater risk for tuberculosis (TB). OBJECTIVE: Identify barriers to healthcare access by immigrants, factors associated with these barriers, and discuss strategies that may reduce these barriers. MATERIAL AND METHODS: Anonymous questionnaires were given to immigrants at National Immigrant Support Centres between 2015 and 2016. Barriers to healthcare were identified using logistic regression. RESULTS: One-hundred and nineteen questionnaires were administered to immigrants, 9 of whom (8%) presented with TB while in Portugal. Twenty-one percent of immigrants reported barriers to healthcare access, and 69% had general practitioners (GPs). The presence of barriers to healthcare access was negatively associated with having a GP and with being married or in a de facto union. CONCLUSIONS: A considerable proportion of immigrants reported having difficulties accessing healthcare services in Portugal where legally these barriers are nonexistent. Certain factors were associated with these difficulties.

Does the Use of a "Walking Bleaching" Technique Increase Bone Resorption Markers?

OBJECTIVE: This randomized clinical trial evaluated the effect of 35% hydrogen peroxide in comparison with 37% carbamide peroxide in a nonvital bleaching technique of "walking bleaching" (four sessions of treatment) on periodontal markers: nuclear factor kappa B-ligand (RANK-L-process of root resorption marker) and interleukin 1ß (IL-1ß-inflammatory response marker). METHODS AND MATERIALS: Fifty volunteers presenting with discoloration of nonvital teeth and endodontic treatment in good condition participated. Fifty teeth were randomly divided into two study groups according to bleaching gel: HP = 35% hydrogen peroxide (n=25) and 37% carbamide peroxide (n=25). Nonvital bleaching was performed with a walking bleaching technique consisting of four sessions of bleach application. Gingival crevicular fluid samples were taken in order to quantify the RANK-L and IL-1ß levels by enzyme-linked immunosorbent assay. Samples were obtained from six periodontal sites for each bleached tooth: three vestibular and three palatine (mesial, middle, and distal) at seven time periods: baseline, after each of the four sessions of nonvital bleaching, at one week, and at one month after nonvital bleaching. Tooth color variations were analyzed in each session by VITA Bleachedguide 3D-MASTER (ΔSGU). RESULTS: Significant increments in the RANK-L and IL-1ß levels were detected in each evaluated time compared with baseline ( p<0.05); however, no differences were detected between hydrogen peroxide and carbamide peroxide on increments of the biomarkers studied. The change of color was effective for both nonvital bleaching therapies ( p<0.05). CONCLUSIONS: Nonvital bleaching induced a significant increment in the RANK-L and IL-1ß levels in periodontal tissues around bleached, nonvital teeth.

Diagnosis delay of tuberculosis in the Huambo province, Angola.

INTRODUCTION: Early diagnosis is necessary for the success of the tuberculosis (TB) program. GOAL: To identify factors associated with diagnosis delay of TB in Huambo, Angola. MATERIAL AND METHODS: Cross-sectional study carried out in patients diagnosed with TB at the Huambo Anti-Tuberculosis Dispensary (ATD) in the period between October 2015 and January 2016. RESULTS: The 247 patients included in the analysis had a median age of 27 years and a median diagnosis delay of 64 days. In the univariate analysis, age, consumption of alcoholic beverages, living in a residence further than 10km from a healthcare unit, and looking for any other health unit than the emergency unit were associated with longer diagnosis delay. In the multivariate analysis model, to be between 30 and 44 years of age (p=0.018), to live in a residence more than 10km from a healthcare unit (p=0.006) and to turn to traditional medicine as the first healthcare option (p<0.001) were factors that led to greater time delay before diagnosis. CONCLUSIONS: In the Huambo province, age, distance to healthcare facility and the first healthcare service consulted were associated with diagnosis delay of TB.

Low-cost screen-printed electrodes based on electrochemically reduced graphene oxide-carbon black nanocomposites for dopamine, epinephrine and paracetamol detection.

A green approach for the preparation of carbon black (CB) and electrochemically reduced graphene oxide composite (ERGO) is described based on screen printed carbon electrodes (SPCEs) fabricated on poly(ethylene terephthalate) (PET) as electrochemical sensors. This approach leads to a heterogeneous hydrophilic surface with high concentration of defect sites according to scanning electron microscopy, contact angle and Raman spectroscopy measurements. The SPCE/CB-ERGO sensor was tested with dopamine (DA), epinephrine (EP) and paracetamol (PCM), exhibiting an enhanced electrocatalytic performance compared to the bare SPCE. It displayed a wider linear range, lower limit of detection and a remarkably higher analytical sensitivity, viz. 1.5, 0.13 and 0.028 A L mol-1 for DA, EP and PCM, respectively, being also capable of simultaneous determination of the three analytes. Such high performance is demonstration that SPCE/CB-ERGO may serve as generic platform for cost-effective flexible electrochemical sensors.

Challenges in Application of Langmuir Monolayer Studies To Determine the Mechanisms of Bactericidal Activity of Ruthenium Complexes.

The effects induced by antibiotics on the bacterial membrane may be correlated with their bactericidal activity, and such molecular-level interactions can be probed with Langmuir monolayers representing the cell membrane. In this study, we investigated the interaction between [Ru(mcbtz)2(PPh3)2] (RuBTZ, mcbtz = 2-mercaptobenzothiazoline) and [Ru(mctz)2(PPh3)2] (RuCTZ, mctz = 2-mercaptothiazoline) with Langmuir monolayers of a lipid extract of Escherichia coli, an extract of lipopolysaccharides (LPSs), and a zwitterionic phospholipid, dioleoylphosphatidyl choline (DOPC). RuBTZ and RuCTZ had little effects on DOPC, which is consistent with their negligible toxicity toward mammalian cells that may be approximated by a zwitterionic monolayer. Also little were their effects on LPSs. In contrast, RuBTZ and RuCTZ induced expansion in the surface pressure isotherms and decreased the compressional modulus of the E. coli lipid extract. While the more hydrophobic RuBTZ seemed to affect the hydrophobic tails of the E. coli extract monolayer to a larger extent, according to polarization modulation infrared reflection absorption spectroscopy results, evidence of a stronger RuBTZ interaction could not be confirmed unequivocally. Therefore, the interaction with the E. coli cell membrane cannot be directly correlated with the observed higher bactericidal activity of RuBTZ, in comparison to that of RuCTZ. This appears to be a case in which Langmuir monolayer studies do not suffice to determine the mechanisms responsible for the bactericidal activity.

Effect of Refurbishing Amalgam and Resin Composite Restorations After 12 Years: Controlled Clinical Trial.

OBJECTIVES: The aim of this study was to clinically evaluate posterior amalgam and resin composite restorations refurbished over a period of 12 years by investigating the influence of refurbishing on the survival of restorations and comparing their behaviors with respect to controls. METHODS AND MATERIALS: Thirty-four patients were enrolled, ages 18 to 80 years, with 174 restorations, 48 restorations of resin composite (RC), and 126 restorations of amalgam (AM). Restorations with localized defects in anatomy, roughness, luster, or marginal staining that were clinically judged as suitable for refurbishing according to US Public Health Service (USPHS) Ryge criteria were assigned to group A-refurbishing (n=85; 67 AM, 18 RC)-or group B-control (n=89; 59 AM, 30 RC); the quality of the restorations was evaluated blindly according to the modified USPHS criteria. Two observers conducted evaluations at the initial state (k=0.74) and after one to five, 10, and 12 years (k=0.88). Wilcoxon, Friedman, and Mantel-Cox tests were performed to compare the groups, respectively. RESULTS: After 12 years, both groups experienced a similar decline, except for an evidently better performance in marginal adaptation in RC control (p=0.043) and in anatomy in AM refurbished (p=0.032). CONCLUSIONS: After 12 years, no difference was found in the clinical condition and longevity of the refurbished restorations compared to the control group.

Comparison of Effectiveness and Sensitivity Using Two In-Office Bleaching Protocols for a 6% Hydrogen Peroxide Gel in a Randomized Clinical Trial.

OBJECTIVE: The aim of this blinded and randomized clinical trial was to compare two application protocols (one 36-minute application vs three 12-minute applications). We then assessed the effectiveness of the bleaching and any increase in sensitivity that was induced by bleaching via a split-mouth design. METHODS AND MATERIALS: Thirty patients were treated. One group had a half arch of teeth treated with a traditional application protocol (group A: 3 × 12 minutes for two sessions). The other received an abbreviated protocol (group B: 1 × 36 minutes over two sessions). Two sessions were appointed with a two-day interval between them. The tooth color was registered at each session, as well as one week and one month after completing the treatment via a spectrophotometer. This measured L*, a*, and b*. This was also evaluated subjectively using the VITA classical A1-D4 guide and VITA Bleachedguide 3D-MASTER. Tooth sensitivity was registered according to the visual analogue scale (VAS) scale. Tooth color variation and sensitivity were compared between groups. RESULTS: Both treatments changed tooth color vs baseline. The ΔE* = 5.71 ± 2.62 in group A, and ΔE* = 4.93 ± 2.09 in group B one month after completing the bleaching (p=0.20). No statistical differences were seen via subjective evaluations. There were no differences in tooth sensitivity between the groups. The absolute risk of sensitivity reported for both groups was 6.25% (p=0.298). The intensity by VAS was mild (p=1.00). CONCLUSIONS: We used hydrogen peroxide (6%) that was light activated with a hybrid LED/laser and two different protocols (one 36-minute application vs three 12-minute applications each for two sessions). These approaches were equally effective. There were no differences in absolute risk of sensitivity; both groups reported mild sensitivity.

Impedance spectroscopy for monosaccharides detection using responsive hydrogel modified paper-based electrodes.

Herein we present a novel sensor for the detection of monosaccharides (e.g. glucose, fructose) in solution, using electrical impedance spectroscopy. The sensor is based on carbon interdigitated electrodes, printed on paper using screen printing. The surface of the electrodes was modified with a thin layer of hydrogel containing acrylamide copolymerised with 20 mol% 3-(Acrylamido)phenylboronic acid (PBA). It was observed that the hydrogel layers containing 20 mol% PBA swell considerably in the presence of glucose and fructose. This in turn changes the measured impedance across the electrodes, making it a suitable sensor for the quantitative detection of saccharides. We investigated the impedance and capacitance variations with different concentrations of glucose and fructose (0-5 mM) in aqueous phosphate buffer solutions. Variations in impedance were attributed to changes in the dielectric properties of the hydrogel under an applied electric field, due to swelling of the hydrogel layer induced by uptake and binding of sugar molecules to the boronate species within the gel. Impedance measurements at 1 kHz demonstrated that hydrogel swelling leads to an increased mobility of ions within the swollen hydrogel layer. The impedance decreased with increasing sugar concentration and the relative capacitance curves are markedly different for fructose and glucose, as the hydrogel exhibits greater swelling in the presence of fructose than glucose over the same concentration range. As the proposed sensor was shown to be suitable for the detection of glucose at concentration levels found in human sweat, future work will focus on the incorporation of these modified paper-based electrodes into wearable skin patches for non-invasive sugar monitoring in sweat.

Tuberculosis among the homeless: should we change the strategy?

BACKGROUND: Tuberculosis (TB) is a major concern among high-risk populations such as the homeless. OBJECTIVES: To evaluate TB incidence and treatment outcomes among homeless patients in Portugal and to identify predictors of unsuccessful TB treatment outcomes among the homeless. DESIGN: This was a retrospective cohort study of all TB patients notified in Portugal from 2008 to 2014. Characteristics of homeless TB patients were assessed and predictors of unsuccessful TB treatment were determined using logistic regression. RESULTS: TB incidence among the homeless was 122/100,000 homeless persons and was positively correlated with TB incidence among non-homeless persons. Homeless TB patients had a higher prevalence of alcohol and/or drug use, human immunodeficiency virus (HIV) co-infection, cavitary TB and smear positivity. The rate of unsuccessful treatment outcomes among the homeless was 28.6%, and was significantly associated with increased age, injection drug use (IDU) and HIV co-infection. CONCLUSION: TB incidence among homeless persons was five times that among the non-homeless, and higher in regions with greater TB incidence among non-homeless persons. The successful treatment outcome rate was lower. Predictors of unsuccessful treatment were age, IDU and HIV co-infection. Integrated TB programmes targeting homeless and non-homeless patients, with measures targeting specific characteristics, may contribute to TB elimination in Portugal.

Longevity, Esthetic Perception, and Psychosocial Impact of Teeth Bleaching by Low (6%) Hydrogen Peroxide Concentration for In-office Treatment: A Randomized Clinical Trial.

OBJECTIVE: The aim was to evaluate the color longevity after nine months of in-office bleaching with gel (6% hydrogen peroxide), to compare this to a control concentration of 35% in a split-mouth study model, and to assess the dental confidence and psychosocial impact on patients. METHODS AND MATERIALS: Twenty-seven patients were assessed at the nine-month recall. The bleaching procedure with 6% or 35% hydrogen peroxide gel was performed randomly in the upper hemi-arch of each patient. The color was measured at baseline and at one week, one month, and nine months after the procedure, using the Vita Easyshade spectrophotometer, the Vita classical shade guide organized by value, and Vita Bleach Guide 3DMaster. Moreover, two surveys, OHIP-Esthetics and PIDAQ, were used to assess the esthetic self-perception and psychosocial impact of the bleaching procedure. During the nine-month recall, the color was assessed before and after dental prophylaxis. RESULTS: Twenty-seven patients participated in the nine-month recall. There was a significant difference in ΔE between the two groups at all times assessed (p<0.011). The ΔL, Δa, and Δb showed a difference between the two groups at all times assessed (p<0.038), except for ΔL from the baseline vs nine-month after prophylaxis value (p>0.20). There was no significant difference in ΔSGU at all times (p>0.05). There was a significant difference in OHIP-Esthetics and PIDAQ sums compared with baseline scores (p<0.03). CONCLUSION: The two compounds remained effective at nine months, with a slight rebound of color, and maintained their objective color difference but not the subjective color difference. Patients were satisfied with the bleaching procedure, and this had a positive impact on esthetic perception and a positive psychosocial impact at the nine-month recall.