Agent-based spatiotemporal simulation of biomolecular systems within the open source MASON framework

Agent-based modelling is being used to represent biological systems with increasing frequency and success. This paper presents the implementation of a new tool for biomolecular reaction modelling in the open source Multiagent Simulator of Neighborhoods framework. The rationale behind this new tool is the necessity to describe interactions at the molecular level to be able to grasp emergent and meaningful biological behaviour. We are particularly interested in characterising and quantifying the various effects that facilitate biocatalysis. Enzymes may display high specificity for their substrates and this information is crucial to the engineering and optimisation of bioprocesses. Simulation results demonstrate that molecule distributions, reaction rate parameters, and structural parameters can be adjusted separately in the simulation allowing a comprehensive study of individual effects in the context of realistic cell environments. While higher percentage of collisions with occurrence of reaction increases the affinity of the enzyme to the substrate, a faster reaction (i.e., turnover number) leads to a smaller number of time steps. Slower diffusion rates and molecular crowding (physical hurdles) decrease the collision rate of reactants, hence reducing the reaction rate, as expected. Also, the random distribution of molecules affects the results significantly.The authors thank the Agrupamento INBIOMED from DXPCTSUG-FEDER unha maneira de facer Europa (2012/273). The research leading to these results has received funding from the European Union's Seventh Framework Programme FP7/REGPOT-2012-2013.1 under Grant Agreement no. 316265 (BIOCAPS) and the [14VI05] Contract-Programme from the University of Vigo. This document reflects only the authors' views and the European Union is not liable for any use that may be made of the information contained herein

How virtual and mechanical coupling impact bimanual tracking.

Bilateral training systems look to promote the paretic hand's use in individuals with hemiplegia. Although this is normally achieved using mechanical coupling (i.e., a physical connection between the hands), a virtual reality system relying on virtual coupling (i.e., through a shared virtual object) would be simpler to use and prevent slacking. However, it is not clear whether different coupling modes differently impact task performance and effort distribution between the hands. We explored how 18 healthy right-handed participants changed their motor behaviors in response to the uninstructed addition of mechanical coupling, and virtual coupling using a shared cursor mapped to the average hands' position. In a second experiment, we then studied the impact of connection stiffness on performance, perception, and effort imbalance. The results indicated that both coupling types can induce the hands to actively contribute to the task. However, the task asymmetry introduced by using a cursor mapped to either the left or right hand only modulated the hands' contribution when not mechanically coupled. The tracking performance was similar for all coupling types, independent of the connection stiffness, although the mechanical coupling was preferred and induced the hands to move with greater correlation. These findings suggest that virtual coupling can induce the hands to actively contribute to a task in healthy participants without hindering their performance. Further investigation on the coupling types' impact on the performance and hands' effort distribution in patients with hemiplegia could allow for the design of simpler training systems that promote the affected hand's use.NEW & NOTEWORTHY We showed that the uninstructed addition of a virtual and/or a mechanical coupling can induce both hands to actively contribute in a continuous redundant bimanual tracking task without impacting performance. In addition, we showed that the task asymmetry can only alter the effort distribution when the hands are not connected, independent of the connection stiffness. Our findings suggest that virtual coupling could be used in the development of simpler VR-based training devices

El género Impatientinum Mordvilko, 1914 (Hemiptera, Aphididae, Macrosiphini) en América, con la descripción de tres nuevas especies

The study of the specimens of genus Impatientinum Mordvilko, 1914 from the collection générale d’aphides del Muséum national d’Historie naturelle, Paris (France) and the Colección de Aphididae de México at the Universidad Nacional Autónoma de México has allowed to establish 3 species: I. chiriquense n. sp. (with the description of the apterous and alate females) from Panama, I. holmani n. sp. (with the description of the apterous and alate females and males) and I. oaxacense n. sp. (with the description of the apterae) from México. The viviparous alate females of I. americanum are described and knowledge of the apterous females of this species is improved. The generic position of the American species of Impatientinum is discussed. An identification key for the apterous females of the American species of Impatientinum is presented; this key can substitute the key by Blackman and Eastop for the World’s aphids on Cuphea P.Browne (Myrtales, Lythraceae).El estudio de los ejemplares del género Impatientinum Mordvilko, 1914 de la collection générale d’aphides del Muséum national d’Historie naturelle de París (Francia) y de la Colección de Aphididae de México en la Universidad Nacional Autónoma de México ha permitido establecer 3 especies: I. chiriquense n. sp. (con la descripción de hembras ápteras y aladas) de Panamá, I. holmani n. sp. (con la descripción de hembras ápteras, aladas y de machos) e I. oaxacense n. sp. (con la descripción de ápteras) de México. Se describen también las vivíparas aladas y se mejora el conocimiento de las vivíparas ápteras de I. americanum. Se discute la ubicación genérica de las especies del género presentes en América. Se facilita la clave para la identificación de las hembras vivíparas ápteras de las especies americanas del género, que puede sustituir a la clave de Blackman & Eastop para las especies de pulgones que viven sobre plantas del género Cuphea P.Browne (Myrtales, Lythraceae) en el mundo

Asistencia pediátrica dental: ¿cumplen las familias?

Antecedentes: la pediatría preventiva ha demostrado ser uno de los pilares imprescindibles para mantener el nivel de bienestar en la infancia. No obstante, aún encontramos ciertos campos que no parecen estar lo suficientemente evaluados, como por ejemplo, el estado dental de los pacientes pediátricos. La primera visita al dentista, un hecho fundamental para controlar el correcto crecimiento y estado del aparato estomatológico, no suele estar reglada por los pediatras, quedando en muchas ocasiones a la voluntad de los padres la edad a la cual llevan a sus hijos al dentista. Este pequeño estudio deviene novedoso puesto que no existen muchas publicaciones que indaguen en los factores sociales que llevan a un paciente pediátrico a acudir por primera vez al dentista. Objetivos: estudiamos una muestra de pacientes en edad pediátrica de nuestro medio y pretendemos averiguar si un factor social, como el número de hijos que tiene una familia, puede influir en el hecho de acudir por primera vez al especialista estomatológico. Material y método: se recogen datos de todos los pacientes pediátricos de edades comprendidas entre los 1 y los 12 años que acuden a la Clínica Dental Pérez Colomina entre los años 2016 y 2017. Dicha clínica, en funcionamiento desde hace 25 años en el núcleo urbano de la ciudad de Zaragoza, se puede considerar como un centro que cuenta con una muestra representativa de la atención pediátrica puesto que en ella se atienden a niños procedentes tanto del sistema público de atención bucodental infantil y juvenil (PABIJ), como de mutualistas de la administración pública, así como de otras compañías concertadas y privadas. En la encuesta se recogen entre otros datos, la edad a la que el paciente pediátrico acude por primera vez al dentista, así como el número de hermanos que presenta. Resultados: del total de hijos únicos, a los cuatro años un 28,55% de los hijos ha acudido al dentista, mientras que un 80,48% ya ha acudido al menos una vez a la edad de seis años. Del total de hijos con hermanos, a los cuatro años un 42,5% de los hijos ha ido al dentista, al tiempo que un 89,89% ya ha acudido a la consulta dental al menos una vez a la edad de seis años. Conclusiones: llama la atención que los pacientes pediátricos con hermanos son llevados a la consulta dental antes que los hijos únicos, hecho que puede ser motivado porque al tratar de atender las necesidades odontológicas de un hijo, se aprovecha para controlar al resto de los niños que componen la familia. Deberían realizarse más investigaciones al respecto que ayuden a fomentar el control estomatológico tanto por parte de los pediatras como de los padres. Background: Preventive pediatrics has proven to be one of the essential pillars to maintain the level of well-being in childhood. However, we still find certain fields that do not seem to be sufficiently evaluated, such as the dental status of pediatric patients. The first visit to the dentist, a fundamental fact to control the proper growth and state of the stomatological apparatus, is not usually regulated by the pediatricians, leaving many times at the will of the parents the age at which they take their children to the dentist. This small study becomes novel since there are not many publications that investigate the social factors that lead a pediatric patient to visit the dentist for the first time. Objectives: We studied a sample of pediatric patients in our environment and we intend to find out if a social factor, such as the number of children a family has, may influence the fact of going to the stomatologic specialist for the first time. Material and method: data are collected from all pediatric patients between the ages of 1 and 12 who attend the Pérez Colomina Dental Clinic between 2016 and 2017. This clinic has been in operation for 25 years in the urban area of the city of Zaragoza, can be considered as a center that has a representative sample of pediatric care since it caters to children from both the public system of oral care for children and youth (PABIJ), as well as mutualists of the public administration and other companies concerted and private. The survey includes, among other data, the age at which the pediatric patient comes to the dentist for the first time, as well as the number of siblings he presents. Results: Of the total of only children, at four years, 28.55% of the children went to the dentist, while 80.48% had attended at least once at the age of six. Of the total of children with siblings, at four years 42.5% of the children went to the dentist, while 89.89% had already gone to the dental office at least once at the age of six. Conclusions: It is striking that pediatric patients with siblings are taken to the dental office before the only children, a fact that may be motivated because when trying to attend to the dental needs of a child, it is used to control the rest of the infants that make up the family. More research should be done in this regard to help promote stomatological control by both pediatricians and parents

Recommendations by the Spanish Society of Hospital Pharmacy, the Spanish Society of Oncology Nursing and the Spanish Society of Medical Oncology for the safe management of antineoplastic medication in cancer patients

Aim: To define recommendations that permit safe management of antineoplastic medication, minimise medication errors and improve the safety of cancer patients undergoing treatment. Methods: By reviewing the literature and consulting the websites of various health organisations and agencies, an expert committee from the Spanish Society of Hospital Pharmacy and the Spanish Society of Medical Oncology defined a set of safe practices covering all stages of providing cancer therapy to patients. The Spanish Society of Oncology Nursing revised and endorsed the final list. Results: In total, 68 recommendations arranged in five sections were defined. They include issues concerning the training of health professionals, the technological resources needed, treatment planning, informing the patient and his/her family, the processes of prescribing, preparing, dispensing and administering cancer therapy (orally, parenterally or intrathecally), assessing patient adherence and treatment toxicity. Conclusions: It is essential for healthcare establishments to implement specific measures designed to prevent medication errors, in order to ensure the safety of cancer patients treated with antineoplastic medication

Multiple approaches at admission based on lung ultrasound and biomarkers improves risk identification in COVID-19 patients

Background: Risk stratification of COVID-19 patients is fundamental to improving prognosis and selecting the right treatment. We hypothesized that a combination of lung ultrasound (LUZ-score), biomarkers (sST2), and clinical models (PANDEMYC score) could be useful to improve risk stratification. Methods: This was a prospective cohort study designed to analyze the prognostic value of lung ultrasound, sST2, and PANDEMYC score in COVID-19 patients. The primary endpoint was in-hospital death and/or admission to the intensive care unit. The total length of hospital stay, increase of oxygen flow, or escalated medical treatment during the first 72 h were secondary endpoints. Results: a total of 144 patients were included; the mean age was 57.5 ± 12.78 years. The median PANDEMYC score was 243 (52), the median LUZ-score was 21 (10), and the median sST2 was 53.1 ng/mL (30.9). Soluble ST2 showed the best predictive capacity for the primary endpoint (AUC = 0.764 (0.658–0.871); p = 0.001), towards the PANDEMYC score (AUC = 0.762 (0.655–0.870); p = 0.001) and LUZ-score (AUC = 0.749 (0.596–0.901); p = 0.002). Taken together, these three tools significantly improved the risk capacity (AUC = 0.840 (0.727–0.953); p = 0.001). Conclusions: The PANDEMYC score, lung ultrasound, and sST2 concentrations upon admission for COVID-19 are independent predictors of intra-hospital death and/or the need for admission to the ICU for mechanical ventilation. The combination of these predictive tools improves the predictive power compared to each one separately. The use of decision trees, based on multivariate models, could be useful in clinical practice. © 2021 by the authors. Licensee MDPI, Basel, Switzerland. This article is an open access article distributed under the terms and conditions of the Creative Commons Attribution (CC BY) license (https:// creativecommons.org/licenses/by/ 4.0/)

The VVV Templates Project. Towards an Automated Classification of VVV Light-Curves. I. Building a database of stellar variability in the near-infrared

Context. The Vista Variables in the V\'ia L\'actea (VVV) ESO Public Survey is a variability survey of the Milky Way bulge and an adjacent section of the disk carried out from 2010 on ESO Visible and Infrared Survey Telescope for Astronomy (VISTA). VVV will eventually deliver a deep near-IR atlas with photometry and positions in five passbands (ZYJHK_S) and a catalogue of 1-10 million variable point sources - mostly unknown - which require classifications. Aims. The main goal of the VVV Templates Project, that we introduce in this work, is to develop and test the machine-learning algorithms for the automated classification of the VVV light-curves. As VVV is the first massive, multi-epoch survey of stellar variability in the near-infrared, the template light-curves that are required for training the classification algorithms are not available. In the first paper of the series we describe the construction of this comprehensive database of infrared stellar variability. Methods. First we performed a systematic search in the literature and public data archives, second, we coordinated a worldwide observational campaign, and third we exploited the VVV variability database itself on (optically) well-known stars to gather high-quality infrared light-curves of several hundreds of variable stars. Results. We have now collected a significant (and still increasing) number of infrared template light-curves. This database will be used as a training-set for the machine-learning algorithms that will automatically classify the light-curves produced by VVV. The results of such an automated classification will be covered in forthcoming papers of the series.Comment: 12 pages, 16 figures, 3 tables, accepted for publication in A&A. Most of the data are now accessible through http://www.vvvtemplates.org

A new L-dwarf member of the moderately metal-poor triple system HD 221356

We report on the discovery of a fourth component in the HD 221356 star system, previously known to be formed by an F8V, slightly metal-poor primary ([Fe/H]=-0.26), and a distant M8V+L3V pair. In our ongoing common proper motion search based on VISTA Hemisphere Survey (VHS) and 2MASS catalogues, we have detected a faint (J=13.76+/-0.04 mag) co-moving companion of the F8 star located at angular separation of 12.13+/-0.18 arcsec (position angle of 221.8+/-1.7), corresponding to a projected distance of ~312 AU at 26 pc. Near-infrared spectroscopy of the new companion, covering the 1.5-2.4 micron wavelength range with a resolving power of R~600, indicates an L1+/-1 spectral type. Using evolutionary models the mass of the new companion is estimated at ~0.08 solar masses, which places the object close to the stellar-substellar borderline. This multiple system provides an interesting example of objects with masses slightly above and below the hydrogen burning mass limit. The low mass companions of HD 221356 have slightly bluer colours than field dwarfs with similar spectral type, which is likely a consequence of the sub-solar metallicity of the system.Comment: 7 pages, 4 figures, accepted for publication in MNRA

Does Confinement Affect Treatment Dropout Rates in Patients With Gambling Disorder? A Nine-Month Observational Study

Background and Aims: COVID-19 pandemic and confinement have represented a challenge for patients with gambling disorder (GD). Regarding treatment outcome, dropout may have been influenced by these adverse circumstances. The aims of this study were: (a) to analyze treatment dropout rates in patients with GD throughout two periods: during and after the lockdown and (b) to assess clinical features that could represent vulnerability factors for treatment dropout. Methods: The sample consisted of n=86 adults, mostly men (n=79, 91.9%) and with a mean age of 45years old (SD=16.85). Patients were diagnosed with GD according to DSM-5 criteria and were undergoing therapy at a Behavioral Addiction Unit when confinement started. Clinical data were collected through a semi-structured interview and protocolized psychometric assessment. A brief telephone survey related to COVID-19 concerns was also administered at the beginning of the lockdown. Dropout data were evaluated at two moments throughout a nine-month observational period (T1: during the lockdown, and T2: after the lockdown). Results: The risk of dropout during the complete observational period was R=32/86=0.372 (37.2%), the Incidence Density Rate (IDR) ratio T2/T1 being equal to 0.052/0.033=1.60 (p=0.252). Shorter treatment duration (p=0.007), lower anxiety (p=0.025), depressive symptoms (p=0.045) and lower use of adaptive coping strategies (p=0.046) characterized patients who abandoned treatment during the lockdown. Briefer duration of treatment Baenas et al. Lockdown and GD: Treatment Dropout Frontiers in Psychology | www.frontiersin.org 2 December 2021 | Volume 12 | Article 761802 (p=0.001) and higher employment concerns (p=0.044) were highlighted in the individuals who dropped out after the lockdown. Treatment duration was a predictor of dropout in both periods (p=0.005 and p<0.001, respectively). Conclusion: The present results suggest an impact of the COVID-19 pandemic on treatment dropout among patients with GD during and after the lockdown, being treatment duration a predictor of dropout. Assessing vulnerability features in GD may help clinicians identify high-risk individuals and enhance prevention and treatment approaches in future similar situations