Brazilian Society of Surgical Oncology recommendations on Merkel cell carcinoma surgical treatment.

BACKGROUND: Merkel cell carcinoma (MCC) is a rare neuroendocrine skin cancer with poor 5-year survival rates. Surgery and radiation are the current first-line treatments for local and nodal disease. OBJECTIVES: The Brazilian Society of Surgical Oncology developed this document aiming to guide the surgical oncology role in multimodal MCC management. METHODS: The consensus was established in three rounds of online discussion, achieving consensus on specific topics including diagnosis, staging, treatment, and follow-up. RESULTS: Patients suspected of having MCC should undergo immunohistochemical examination and preferably undergo pathology review by a dermatopathologist. Initial staging should be performed with dermatologic and nodal physical examination, combined with complementary imaging. Whole-body imaging, preferably with positron emission tomography (PET) or computed tomography (CT) scans, are recommended. Due to the need for multidisciplinary approaches, we recommend that all cases should be discussed in tumor boards and referred to other specialties as soon as possible, reducing potential treatment delays. We recommend that all patients with clinical stage I or II may undergo local excision associated with sentinel lymph node biopsy. The decision on margin size should consider time to recovery, patient's comorbidities, and risk factors. Patients with positive sentinel lymph nodes or the presence of risk factors should undergo postoperative radiation therapy at the primary site. Exclusive radiation is a viable option for patients with low performance. Patients with positive sentinel lymph node biopsy should undergo nodal radiation therapy or lymphadenectomy. In patients with nodal clinical disease, in addition to primary tumor treatment, nodal radiation therapy and/or lymphadenectomy are recommended. Patients with advanced disease should preferably be enrolled in clinical trials and discussed in multidisciplinary meetings. The role of surgery and radiation therapy in the metastatic/advanced setting should be discussed individually and always in tumor boards. CONCLUSION: This document aims to standardize a protocol for initial assessment and treatment for Merkel cell carcinoma, optimizing oncologic outcomes in middle-income countries such as Brazil.

Insights into the role of the cobalt(III)-thiosemicarbazone complex as a potential inhibitor of the Chikungunya virus nsP4.

Chikungunya virus (CHIKV) is the causative agent of chikungunya fever, a disease that can result in disability. Until now, there is no antiviral treatment against CHIKV, demonstrating that there is a need for development of new drugs. Studies have shown that thiosemicarbazones and their metal complexes possess biological activities, and their synthesis is simple, clean, versatile, and results in high yields. Here, we evaluated the mechanism of action (MOA) of a cobalt(III) thiosemicarbazone complex named [CoIII(L1)2]Cl based on its in vitro potent antiviral activity against CHIKV previously evaluated (80% of inhibition on replication). Furthermore, the complex has no toxicity in healthy cells, as confirmed by infecting BHK-21 cells with CHIKV-nanoluciferase in the presence of the compound, showing that [CoIII(L1)2]Cl inhibited CHIKV infection with the selective index of 3.26. [CoIII(L1)2]Cl presented a post-entry effect on viral replication, emphasized by the strong interaction of [CoIII(L1)2]Cl with CHIKV non-structural protein 4 (nsP4) in the microscale thermophoresis assay, suggesting a potential mode of action of this compound against CHIKV. Moreover, in silico analyses by molecular docking demonstrated potential interaction of [CoIII(L1)2]Cl with nsP4 through hydrogen bonds, hydrophobic and electrostatic interactions. The evaluation of ADME-Tox properties showed that [CoIII(L1)2]Cl presents appropriate lipophilicity, good human intestinal absorption, and has no toxicological effect as irritant, mutagenic, reproductive, and tumorigenic side effects.

Production and Characterization of Two Specific ZIKV Antigens Based on Bioinformatic Analysis and Serological Screening.

BACKGROUND: The high structural similarity between the Zika virus (ZIKV) and other flaviviruses, such as Dengue Virus (DENV), complicates the identification of the infecting virus due to the occurrence of cross-reactions in serological assays. This phenomenon has increased the demand for more specific antigens for immunodiagnostic applications. METHODS: The present work aimed to identify specific regions of ZIKV and produce unique antigens through computational methods, molecular and microbiological techniques. RESULTS: Based on the computational analysis we successfully expressed two recombinant proteins derived from specific regions of the ZIKV. Through serological assays using characterized sera, we observed that the region 146-182 of ZIKV's E protein, expressed in tandem, was not reactive despite the predictive sensitivity and specificity observed by computer analyses. On the other hand, the non-denatured fraction 220-352 of ZIKV's NS1 showed greater specificity to IgG+ sera of ZIKV by dot blot and western blot, which highlights its properties as a possible tool in the diagnosis of ZIKV. CONCLUSION: These findings demonstrate that ZIKV NS1 fraction 220-352 is a potential tool that may be applied in the development of serological diagnosis. We also provided data that suggest the non-applicability of the region 146-182 of ZIKV's protein E in serological assays despite previous indications about its potential based on computational analysis.

Influence of mineral ions on the growth and fermentation performance of Dekkera bruxellensis GDB248.

The excess of minerals in the industrial substrates is detrimental for Saccharomyces cerevisiae ethanol fermentation performance. In this work, we sought to understand the effect of some of those minerals on the physiology of Dekkera bruxellensis. Three groups of minerals were classified on the basis of the aerobic growth profiles on glucose: neutrals (K+, Mg2+, P5+ and Zn2+), inducers (Mn2+ and Ca2+) and inhibitors (Al3+, Cu2+ and Fe2+). Cu2+ showed the highest mineral toxicity, and its effect was dependent of the level of medium aeration. On the other hand, copper stimulated respiration by increasing growth on respiratory carbon sources. Most growth inhibitors also hampered glucose fermentation, with changes in carbon distribution to metabolic routes dedicated to anabolic reactions and for alternative reduced co-factors oxidations to maintain cellular homeostasis. The negative effect of Cu2+ on yeast fermentation was partially alleviated by Mg2+ and Mn2+, similar to magnesium antagonism observed for S. cerevisiae. All these results might contribute to understand the action of these minerals in sugarcane substrates on the physiology of D. bruxellensis cells. Therefore, it represents one more step for the consolidation of the industrial use of this yeast in the production of fuel-ethanol as well as other biotechnological goods.

Insecticidal activity of the organotellurium 2-Phenylethynyl-Butyltellurium on the Drosophila melanogaster model.

2-Phenylethynyl-Butyltellurium (PEBT) is a synthetic organotellurium compound that has shown various pharmacological properties on mammals without any signs of toxicity, but its effects on insects have not been reported before. Therefore, the aim of this study was to assess whether acute exposure to PEBT would promote an insecticidal effect against Drosophila melanogaster. The flies were exposed to three concentrations of PEBT (0.325 µmol L-1, 1.300 µmol L-1, and 5.200 µmol L-1) and a control solution (vehicle), using 450 flies per treatment (three repetitions of 150 flies), for 48 hours. Negative geotaxis and open field tests were performed (in vivo) after 24 and 48h, and acetylcholinesterase (AChE) activity was assessed (ex vivo) after 48h. Also, the mortality rate, 50% Lethal Concentration (LC50), 80% Lethal Concentration (LC80), and 95% Lethal Concentration (LC95) were calculated. Our results show that PEBT presented insecticidal activity against Drosophila melanogaster at all tested concentrations, which caused locomotor impairment and increased acetylcholinesterase activity in the flies' heads.

Development, Validation, and Usability of the Chatbot ESTOMABOT to Promote Self-care of People With Intestinal Ostomy.

This study aimed to describe the process of construction, validation, and usability of the chatbot ESTOMABOT to assist in the self-care of patients with intestinal ostomies. Methodological research was conducted in three phases: construction, validation, and usability. The first stage corresponded to the elaboration of a script through a literature review, and the second stage corresponded to face and content validation through a panel of enterostomal therapy nurses. In the third phase, the usability of ESTOMABOT was assessed with the participation of surgical clinic nurses, patients with intestinal elimination ostomies, and information technology professionals, using the System Usability Scale. The ESTOMABOT content reached excellent criteria of adequacy, with percentages of agreement equal to or greater than 90%, which were considered adequate, relevant, and representative. The evaluation of the content validity of the script using the scale content validity index/average proportion method reached a result above 0.90, and the Fleiss κ was excellent ( P < .05). The overall usability score of the chatbot was 81.5, demonstrating excellent usability. The script, developed and incorporated into the ESTOMABOT prototype, achieved satisfactory content validity. The usability of the chatbot was considered to be good, thereby increasing the credibility of the instrument.

A Virtual Assistant in Vaccine Pharmacovigilance: Content and Usability Validation.

This article describes the process of developing and validating a virtual assistant to perform vaccine pharmacovigilance. We performed a pilot study with a panel of 22 healthcare professionals who performed content validation of the virtual assistant prototype. Usability was tested with 126 users, using the System Usability Scale. The data analysis was performed by the agreement rate and content validity index, and the κ test was used to verify the agreement between the evaluators. The content domains of the virtual assistant achieved excellent suitability, relevance, and representativeness criteria, all greater than 86%; the content validity index ranged from 0.81 to 0.98, with an average of 0.90 and an interrater reliability index of 1.00. There was excellent interrater agreement (average κ value, 0.76). The total usability score among users was 80.1, ranging from 78.2 in group 1 (users without reactions to vaccines) to 82.1 in group 2 (users with reactions) ( P = .002). The virtual assistant for vaccine pharmacovigilance obtained a satisfactory level of content validity and usability, giving greater credibility to the claim that this device provides greater surveillance and safety for patients.

An In Vivo Assessment of the Effect of Hexane Extract from Endlicheria paniculata Branches and Its Main Compound, Methyldehydrodieugenol B, on Murine Sponge-Induced Inflammation.

The present study aims to explore the anti-inflammatory potential activity of the hexane extract from branches (HEB) of Endlicheria paniculata (Lauraceae) and its main compound, methyldehydrodieugenol B, in the inflammatory response induced by a murine implant sponge model. HPLC-ESI/MS analysis of HEB led to the identification of six chemically related neolignans, with methyldehydrodieugenol B as the main compound. An in silico analysis of the pharmacokinetic parameters of the identified compounds suggested moderate solubility but good absorption and biodistribution in vivo. Thus, the treatment of mice with HEB using in vivo assays indicated that HEB promoted pro-inflammatory, antiangiogenic, and antifibrogenic effects, whereas treatment with methyldehydrodieugenol B caused anti-inflammatory, antifibrogenic, and antiangiogenic effects. The obtained results shown the therapeutic potential of HEB and methyldehydrodieugenol B in the treatment of pathologies associated with inflammation and angiogenesis, including chronic wounds.

The need for an integrated multi-OMICs approach in microbiome science in the food system.

Microbiome science as an interdisciplinary research field has evolved rapidly over the past two decades, becoming a popular topic not only in the scientific community and among the general public, but also in the food industry due to the growing demand for microbiome-based technologies that provide added-value solutions. Microbiome research has expanded in the context of food systems, strongly driven by methodological advances in different -omics fields that leverage our understanding of microbial diversity and function. However, managing and integrating different complex -omics layers are still challenging. Within the Coordinated Support Action MicrobiomeSupport (https://www.microbiomesupport.eu/), a project supported by the European Commission, the workshop "Metagenomics, Metaproteomics and Metabolomics: the need for data integration in microbiome research" gathered 70 participants from different microbiome research fields relevant to food systems, to discuss challenges in microbiome research and to promote a switch from microbiome-based descriptive studies to functional studies, elucidating the biology and interactive roles of microbiomes in food systems. A combination of technologies is proposed. This will reduce the biases resulting from each individual technology and result in a more comprehensive view of the biological system as a whole. Although combinations of different datasets are still rare, advanced bioinformatics tools and artificial intelligence approaches can contribute to understanding, prediction, and management of the microbiome, thereby providing the basis for the improvement of food quality and safety.

Brazilian society of surgical oncology: Guidelines for the surgical treatment of mid-low rectal cancer.

BACKGROUND: Colorectal cancer (CRC) is the third leading cause of cancer in North America, Western Europe, and Brazil, and represents an important public health problem. It is estimated that approximately 30% of all the CRC cases correspond to tumors located in the rectum, requiring complex multidisciplinary treatment. In an effort to provide surgeons who treat rectal cancer with the most current information based on the best evidence in the literature, the Brazilian Society of Surgical Oncology (SBCO) has produced the present guidelines for rectal cancer treatment that is focused on the main topics related to daily clinical practice. OBJECTIVES: The SBCO developed the present guidelines to provide recommendations on the main topics related to the treatment of mid-low rectal cancer based on current scientific evidence. METHODS: Between May and June 2021, 11 experts in CRC surgery met to develop the guidelines for the treatment of mid-low rectal cancer. A total of 22 relevant topics were disseminated among the participants. The methodological quality of a final list with 221 sources was evaluated, all the evidence was examined and revised, and the treatment guideline was formulated by the 11-expert committee. To reach a final consensus, all the topics were reviewed via a videoconference meeting that was attended by all 11 of the experts. RESULTS: The prepared guidelines contained 22 topics considered to be highly relevant in the treatment of mid-low rectal cancer, covering subjects related to the tests required for staging, surgical technique-related aspects, recommended measures to reduce surgical complications, neoadjuvant strategies, and nonoperative treatments. In addition, a checklist was proposed to summarize the important information and offer an updated tool to assist surgeons who treat rectal cancer provide the best care to their patients. CONCLUSION: These guidelines summarize concisely the recommendations based on the most current scientific evidence on the most relevant aspects of the treatment of mid-low rectal cancer and are a practical guide that can help surgeons who treat rectal cancer make the best therapeutic decision.

Differentially expressed plasmatic microRNAs in Brazilian patients with Coronavirus disease 2019 (COVID-19): preliminary results.

BACKGROUND: Coronavirus disease 2019 (COVID-19) is caused by a novel coronavirus, severe acute respiratory syndrome coronavirus 2 (SARS-CoV-2). It is known that host microRNAs (miRNAs) can be modulated to favor viral infection or to protect the host. Herein, we report preliminary results of a study aiming at identifying differentially expressed plasmatic miRNAs in Brazilian patients with COVID-19. METHODS AND RESULTS: miRNAs were extracted from the plasma of eight patients with COVID-19 (four patients with mild COVID-19 and four patients with severe/critical COVID-19) and four healthy controls. Patients and controls were matched for sex and age. miRNA expression levels were detected using high-throughput sequencing. Differential miRNA expression and enrichment analyses were further evaluated. A total of 18 miRNAs were differentially expressed between patients with COVID-19 and controls. miR-4433b-5p, miR-6780b-3p, miR-6883-3p, miR-320b, miR-7111-3p, miR-4755-3p, miR-320c, and miR-6511a-3p were the most important miRNAs significantly involved in the PI3K/AKT, Wnt/ß-catenin, and STAT3 signaling pathways. Moreover, 42 miRNAs were differentially expressed between severe/critical and mild patients with COVID-19. miR-451a, miR-101-3p, miR-185-5p, miR-30d-5p, miR-25-3p, miR-342-3p, miR-30e-5p, miR-150-5p, miR-15b-5p, and miR-29c-3p were the most important miRNAs significantly involved in the Wnt/ß-catenin, NF-κß, and STAT3 signaling pathways. CONCLUSIONS: If validated by quantitative real-time reverse transcriptase-polymerase chain reaction (RT-PCR) in a larger number of participants, the miRNAs identified in this study might be used as possible biomarkers for the diagnosis and severity of COVID-19.

Role of clinical pharmacist in the palliative care of adults and elderly patients with cancer: A scoping review.

OBJECTIVE: We conducted this scoping review to map and summarize scientific evidence on the role of clinical pharmacists in the palliative care of adults and elderly patients with cancer. DATA SOURCES: A literature search was performed in MEDLINE, PubMed Central, Embase, Web of Science, Scopus, and BVS/BIREME for studies published until November 22nd, 2020. Studies that reported work experiences adopted by clinical pharmacists in the palliative care of adults and elderly patients with cancer were included. Two independent authors performed study selection and data extraction. Any disagreements were resolved by discussion with the third and fourth authors. The pharmacist interventions identified in the included studies were described based on key domains in the DEPICT v.2. DATA SUMMARY: A total of 586 records were identified, of which 14 studies fully met the eligibility criteria. Most of them were conducted in the United States of America (n = 5) and Canada (n = 5) and described the workplace of the pharmacist in clinic/ambulatory (n = 10). Clinical pharmacists performed several activities and provided services, highlighting medication review (n = 12), patient and caregivers education (n = 12), medication histories and-or medication reconciliation (n = 6). The pharmacist interventions were mostly conducted for patients/caregivers (n = 13), by one-on-one contact (n = 14), and by face-to-face (n = 13). Pharmacists were responsible mainly for change or suggestion for change in therapy (n = 12) and patient counselling (n = 12). Pharmacist interventions were well accepted by the clinical team. Overall, studies showed that pharmacists, within an interdisciplinary team, had significant impacts on measured outcomes. CONCLUSIONS: In recent years, there have been advances in the role of the pharmacist in palliative care of patients with cancer and there are great opportunities in this field. They play an important role in managing cancer pain and other symptoms, as well as resolving drug related problems. We encourage more research to be carried out to strengthen this field and to benefit patients with advanced cancer with higher quality of life.

Adverse reactions and adherence to capecitabine: A prospective study in patients with gastrointestinal cancer.

INTRODUCTION: Capecitabine is an oral anticancer drug which can cause some adverse reactions and the great challenge for its use is to ensure the medication adherence. The aim of this study was to analyze adverse reactions and adherence to capecitabine in patients with gastrointestinal cancer. METHODS: A prospective study was performed in a tertiary teaching hospital in Brazil. Outpatients undergoing capecitabine treatment for colorectal or gastric cancer were followed for three cycles of treatment. Patient demographic and clinical characteristics data were collected. Adverse reactions were analyzed using Common Terminology Criteria for Adverse Events (CTCAE) v.4. Adherence to capecitabine were evaluated using Morisky-Green and MedTake tests. Statistical analysis was conducted using Chi-square, Fisher's exact and McNemer tests. RESULTS: One hundred and four patients were enrolled in this study, with a mean age was 58.5 ± 10.9 years; 51.0% were men and 51.0% Caucasian. Nausea and diarrhea were the most frequently reported adverse reactions (82.7% and 62.5%, respectively), followed by vomiting (54.8%), fatigue (54.8%), and hand-foot syndrome (53.9%). Nausea and diarrhea were also the most severe adverse reactions. Most patients were adherent to capecitabine in all cycles of treatment using the Morisky-Green test. Adherence increased significantly between cycle 1 and cycle 2 by MedTake test (p < 0.001). Some demographic and clinical characteristics were associated with adverse reactions (e.g., age and nausea, gender and nausea and vomiting) and capecitabine adherence (e.g., marital status and educational level) as well as some adverse reactions were associated with capecitabine adherence (hand-foot syndrome and nausea). CONCLUSIONS: Clinical oncology pharmacists must provide patient information on the correct use of capecitabine, manage adverse reactions, and monitor adherence to treatment. Strategies to prevent non-adherence to capecitabine must be adopted to ensure the success of pharmacotherapy.

Modified Artificial Potential Field for the Path Planning of Aircraft Swarms in Three-Dimensional Environments.

Path planning techniques are of major importance for the motion of autonomous systems. In addition, the chosen path, safety, and computational burden are essential for ensuring the successful application of such strategies in the presence of obstacles. In this context, this work introduces a modified potential field method that is capable of providing obstacle avoidance, as well as eliminating local minima problems and oscillations in the influence threshold of repulsive fields. A three-dimensional (3D) vortex field is introduced for this purpose so that each robot can choose the best direction of the vortex field rotation automatically and independently according to its position with respect to each object in the workspace. A scenario that addresses swarm flight with sequential cooperation and the pursuit of moving targets in dynamic environments is proposed. Experimental results are presented and thoroughly discussed using a Crazyflie 2.0 aircraft associated with the loco positioning system for state estimation. It is effectively demonstrated that the proposed algorithm can generate feasible paths while taking into account the aforementioned problems in real-time applications.

Computer Simulations of Deep Eutectic Solvents: Challenges, Solutions, and Perspectives.

Deep eutectic solvents (DESs) are one of the most rapidly evolving types of solvents, appearing in a broad range of applications, such as nanotechnology, electrochemistry, biomass transformation, pharmaceuticals, membrane technology, biocomposite development, modern 3D-printing, and many others. The range of their applicability continues to expand, which demands the development of new DESs with improved properties. To do so requires an understanding of the fundamental relationship between the structure and properties of DESs. Computer simulation and machine learning techniques provide a fruitful approach as they can predict and reveal physical mechanisms and readily be linked to experiments. This review is devoted to the computational research of DESs and describes technical features of DES simulations and the corresponding perspectives on various DES applications. The aim is to demonstrate the current frontiers of computational research of DESs and discuss future perspectives.

Content and Usability Validation of an Intelligent Virtual Conversation Assistant Used for Virtual Triage During the COVID-19 Pandemic in Brazil.

This study aimed to describe the development process, content validation, and usability of a COVID-19 screening system incorporated into a chatbot-type intelligent virtual assistant (CoronaBot). This is a methodological research carried out in three phases. The first corresponded to the development of the flowchart and content of the virtual assistant, the second phase consisted of the implementation of the content in chatbot, and the third phase consisted of content validation. Data analysis was performed by agreement rate, content validity index, and kappa statistical test. Finally, in the third phase, the chatbot's usability was analyzed using the System Usability Scale, by 10 users. The CoronaBot content presented domains with agreement rate above 87.5%, and its items referring to symptomatological scores and interface screens had values of content validity index with a mean of 0.96, kappa test with values from 0.70 to 0.76, and interspecialist agreement of 1.00, demonstrating excellence of prototype content. The global usability score was 80.1. The script developed and incorporated into the chatbot prototype achieved a satisfactory level of content validity. The usability of the chatbot was considered good, adding to the credibility of the device.

Cyberlindnera dasilvae sp. nov., a xylitol-producing yeast species isolated from rotting wood and frass of cerambycid larva.

Six yeast isolates were obtained from rotting wood samples in Brazil and frass of a cerambycid beetle larva in French Guiana. Sequence analysis of the ITS-5.8S region and the D1/D2 domains of the large subunit rRNA gene showed that the isolates represent a novel species of Cyberlindnera. This novel species is related to Cyberlindnera japonica, Cyberlindnera xylosilytica, Candida easanensis and Candida maesa. It is heterothallic and produces asci with two or four hat-shaped ascospores. The name Cyberlindnera dasilvae sp. nov. is proposed to accommodate the novel species. The holotype of Cy. dasilvae is CBS 16129T and the designated paratype is CBS 16584. The MycoBank number is 838252. All isolates of Cy. dasilvae were able to convert xylose into xylitol with maximum xylitol production within 60 and 72 h. The isolates produced xylitol with values ranging from 12.61 to 31.79 g l-1 in yeast extract-peptone-xylose medium with 5% xylose. When the isolates were tested in sugarcane bagasse hydrolysate containing around 35-38 g l-1d-xylose, isolate UFMG-CM-Y519 showed maximum xylitol production.

Encapsulation of Aromatic Guests in the Bisporphyrin Cavity of a Double-Stranded Spiroborate Helicate: Thermodynamic and Kinetic Studies and the Encapsulation Mechanism.

A double-stranded spiroborate helicate bearing a bisporphyrin unit in the middle forms an inclusion complex with electron-deficient aromatic guests that are sandwiched between the porphyrins. In the present study, we systematically investigated the effects of size, electron density, and substituents of a series of aromatic guests on inclusion complex formations within the bisporphyrin. The thermodynamic and kinetic behaviors during the guest-encapsulation process were also investigated in detail. The guest-encapsulation abilities in the helicate increased with the increasing core sizes of the electron-deficient aromatic guests and decreased with the increasing bulkiness and number of substituents of the guests. Among the naphthalenediimide derivatives, those with bulky N-substituents at both ends hardly formed an inclusion complex. Instead, they formed a [2]rotaxane-like inclusion complex through the water-mediated dynamic B-O bond cleavage/reformation of the spiroborate groups of the helicate, which enhanced the conformational flexibility of the helicate to enlarge the bisporphyrin cavity and form an inclusion complex. Based on the X-ray crystal structure of a unique pacman-like 1:1 inclusion complex between the helicate and an ammonium cation as well as the molecular dynamics simulation results, a plausible mechanism for the inclusion of a planar aromatic guest within the helicate is also proposed.

Fine-Tuning the Polarizable CL&Pol Force Field for the Deep Eutectic Solvent Ethaline.

Polarizable force fields are gradually becoming a common choice for ionic soft matter, in particular, for molecular dynamics (MD) simulations of ionic liquids (ILs) and deep eutectic solvents (DESs). The CL&Pol force field introduced in 2019 is the first general, transferable, and polarizable force field for MD simulations of different types of DESs. The original formulation contains, however, some problems that appear in simulations of ethaline and may also have a broader impact. First, the originally proposed atomic diameter parameters are unbalanced, resulting in too weak interactions between the chlorides and the hydroxyl groups of the ethylene glycol molecules. This, in turn, causes an artificial phase separation in long simulations. Second, there is an overpolarization of chlorides due to strong induced dipoles that give rise to the presence of peaks and antipeaks at very low q-vector values (2.4 nm-1) in the partial components of the structure factors. In physical terms, this is equivalent to overestimated spatial nanoscale heterogeneity. To correct these problems, we adjusted the chloride-hydroxyl radial distribution functions against ab initio data and then extended the use of the Tang-Toennis damping function for the chlorides' induced dipoles. These adjustments correct the problems without losing the robustness of the CL&Pol force field. The results were also compared with the nonpolarizable version, the CL&P force field. We expect that the corrections will facilitate reliable use of the CL&Pol force field for other types of DESs.

Effects of Trichoderma asperellum on Germination Indexes and Seedling Parameters of Lettuce Cultivars.

The aim of this study was to analyze the effects of Trichoderma asperellum on germination indexes and seedling parameters of lettuce cultivars. The trial was arranged in a completely randomized design with three cultivars (Cerbiata, Crespa Grand Rapids, and Mimosa), and two seed-treatment products (quality and organic) containing strain URM 5911 of Trichoderma asperellum plus a control group (untreated), with four repetitions. After seven days, six seedling characters were measured (shoot length, radicle length, total length, shoot diameter, radicle diameter, and seedling dry matter) and eight germination indexes were calculated (germination, first count, mean germination time, germination speed index, coefficient of velocity of germination, mean germination rate, Timson's germination index, and germination rate index). In general, regarding the germination indexes, the effect of the genotype factor predominated over the Trichoderma factor. The seedling characters showed significance for genotype × Trichoderma interaction for shoot length, shoot diameter, radicle diameter, and seedling dry matter. Such results demonstrate that the effects of Trichoderma asperellum on lettuce seedlings variate according to the cultivar used.