Efficient formalism for large scale ab initio molecular dynamics based on time-dependent density functional theory

A new "on the fly" method to perform Born-Oppenheimer ab initio molecular dynamics (AIMD) is presented. Inspired by Ehrenfest dynamics in time-dependent density functional theory, the electronic orbitals are evolved by a Schroedinger-like equation, where the orbital time derivative is multiplied by a parameter. This parameter controls the time scale of the fictitious electronic motion and speeds up the calculations with respect to standard Ehrenfest dynamics. In contrast to other methods, wave function orthogonality needs not be imposed as it is automatically preserved, which is of paramount relevance for large scale AIMD simulations.Comment: 5 pages, 3 color figures, revtex4 packag

ANGPTL3 gene variants in subjects with familial combined hyperlipidemia

Angiopoietin-like 3 (ANGPTL3) plays an important role in lipid metabolism in humans. Loss-of-function variants in ANGPTL3 cause a monogenic disease named familial combined hypolipidemia. However, the potential contribution of ANGPTL3 gene in subjects with familial combined hyperlipidemia (FCHL) has not been studied. For that reason, the aim of this work was to investigate the potential contribution of ANGPTL3 in the aetiology of FCHL by identifying gain-of-function (GOF) genetic variants in the ANGPTL3 gene in FCHL subjects. ANGPTL3 gene was sequenced in 162 unrelated subjects with severe FCHL and 165 normolipemic controls. Pathogenicity of genetic variants was predicted with PredictSNP2 and FruitFly. Frequency of identified variants in FCHL was compared with that of normolipemic controls and that described in the 1000 Genomes Project. No GOF mutations in ANGPTL3 were present in subjects with FCHL. Four variants were identified in FCHL subjects, showing a different frequency from that observed in normolipemic controls: c.607-109T>C, c.607-47_607-46delGT, c.835+41C>A and c.*52_*60del. This last variant, c.*52_*60del, is a microRNA associated sequence in the 3'UTR of ANGPTL3, and it was present 2.7 times more frequently in normolipemic controls than in FCHL subjects. Our research shows that no GOF mutations in ANGPTL3 were found in a large group of unrelated subjects with FCHL

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/)

Identificación en aguas recreativas de bacterias patógenas en amebas de vida libre, que actúan como nicho ecológico, mediante técnicas de biología molecular.

Las amebas de vida libre (AVL) son protozoos que se encuentran ampliamente distribuidos en la naturaleza, siendo algunas de ellas patógenos oportunistas. Existe una interacción en el medio ambiente entre AVL y bacterias, siendo estas su sustrato alimenticio, aunque se ha demostrado la capacidad de algunas especies para sobrevivir en el interior de la ameba1. Este hecho supone que bacterias consideradas patógenas para el ser humano, permanezcan protegidas en el interior de las amebas cuya forma quística es altamente resistente y cuando las condiciones que hacían adverso el medio desaparecen, sean liberadas persistiendo en lugares como torres de refrigeración, piscinas, fuentes ornamentales, lo que supone un riesgo para la salud pública1-2. Se estudió la presencia de bacterias patóge

Effect of the Consumption of Alcohol-Free Beers with Different Carbohydrate Composition on Postprandial Metabolic Response; 35268021

Background: We investigated the postprandial effects of an alcohol-free beer with modified carbohydrate (CH) composition compared to regular alcohol-free beer. Methods: Two randomized crossover studies were conducted. In the first study, 10 healthy volunteers received 25 g of CH in four different periods, coming from regular alcohol-free beer (RB), alcohol-free beer enriched with isomaltulose and a resistant maltodextrin (IMB), alcohol-free beer enriched with resistant maltodextrin (MB), and a glucose-based beverage. In the second study, 20 healthy volunteers were provided with 50 g of CH from white bread (WB) plus water, or with 14.3 g of CH coming from RB, IMB, MB, and extra WB. Blood was sampled after ingestion every 15 min for 2 h. Glucose, insulin, incretin hormones, TG, and NEFAs were determined in all samples. Results: The increase in glucose, insulin, and incretin hormones after the consumption of IMB and MB was significantly lower than after RB. The consumption of WB with IMB and MB showed significantly less increase in glucose levels than WB with water or WB with RB. Conclusions: The consumption of an alcohol-free beer with modified CH composition led to a better postprandial response compared to a conventional alcohol-free beer. © 2022 by the authors. Licensee MDPI, Basel, Switzerland

Surgical Infection Reduction Program of the Observatory of Surgical Infection (PRIQ-O): Delphi prioritization and consensus document on recommendations for the prevention of surgical site infection

La infección de localización quirúrgica es la complicación más frecuente y más evitable de la cirugía, pero las guías clínicas para su prevención tienen un seguimiento insuficiente. Presentamos los resultados de un consenso Delphi realizado por un panel de expertos de 17 sociedades científicas con revisión crítica de la evidencia científica y guías internacionales, para seleccionar las medidas con mayor grado de evidencia y facilitar su implementación. Se revisaron 40 medidas y se emitieron 53 recomendaciones. Se priorizan 10 medidas principales para su inclusión en bundles de prevención: ducha preoperatoria; correcta higiene quirúrgica de manos; no eliminación del vello del campo quirúrgico o eliminación con maquinilla eléctrica; profilaxis antibiótica sistémica adecuada; uso de abordajes mínimamente invasivos; descontaminación de la piel con soluciones alcohólicas; mantenimiento de la normotermia; protectores-retractores plásticos de herida; cambio de guantes intraoperatorio, y cambio de material quirúrgico y auxiliar antes del cierre de las heridasSurgical site infection is the most frequent and avoidable complication of surgery, but clinical guidelines for its prevention are insufficiently followed. We present the results of a Delphi consensus carried out by a panel of experts from 17 Scientific Societies with a critical review of the scientific evidence and international guidelines, to select the measures with the highest degree of evidence and facilitate their implementation. Forty measures were reviewed and 53 recommendations were issued. Ten main measures were prioritized for inclusion in prevention bundles: preoperative shower; correct surgical hand hygiene; no hair removal from the surgical field or removal with electric razors; adequate systemic antibiotic prophylaxis; use of minimally invasive approaches; skin decontamination with alcoholic solutions; maintenance of normothermia; plastic wound protectors-retractors; intraoperative glove change; and change of surgical and auxiliary material before wound closur

Genotype, environment and their interaction on olive

Resumen del trabajo presentado en la 6th International Conference on the Olive Tree and Olive Products, celebrada en Sevilla (España) del 15 al 19 de octubre de 2018.The wide olive genetic patrimony has revealed high variability for most of the agronomic and oil quality traits of interest in olive growing. Few studies, however, have addressed the interaction of this variability with the environment, a subject of particular interest considering the natural high instability of the Mediterranean climate and the challenge of the predicted climate change. The current work presents results on the interaction between genotype and environment from multi-environment trials of olive cultivars and breeding selections, planted in different edaphoclimatic conditions of Andalusia, Southern Peninsular Spain and Canary Islands. For most of the agronomic and oil quality characters evaluated (flowering phenology, flower quality, pattern of oil accumulation, fatty acid composition and phenol content and composition), significant genotype and environment effects have been observed. For example, olive cultivars grown in Tenerife under much milder winter temperatures than in the Iberian Peninsula showed substantially earlierflowering and oil accumulation. Only in the case of flowering phenology was no significant genotype effect found. Furthermore, a strong genotype x environment effect was highly consistent in all characters considered. Regarding resistance to disease, such as Verticillium wilt, the variability of results from both natural and artificial inoculations also tends to indicate a considerable environmental effect and the need for careful testing of disease evolution. All this information strongly suggests the necessity of comparative trials of olive cultivars for both adequate choice of cultivar and final selection in breeding programs

A genome-wide association study follow-up suggests a possible role for PPARG in systemic sclerosis susceptibility

Introduction: A recent genome-wide association study (GWAS) comprising a French cohort of systemic sclerosis (SSc) reported several non-HLA single-nucleotide polymorphisms (SNPs) showing a nominal association in the discovery phase. We aimed to identify previously overlooked susceptibility variants by using a follow-up strategy.<p></p> Methods: Sixty-six non-HLA SNPs showing a P value <10-4 in the discovery phase of the French SSc GWAS were analyzed in the first step of this study, performing a meta-analysis that combined data from the two published SSc GWASs. A total of 2,921 SSc patients and 6,963 healthy controls were included in this first phase. Two SNPs, PPARG rs310746 and CHRNA9 rs6832151, were selected for genotyping in the replication cohort (1,068 SSc patients and 6,762 healthy controls) based on the results of the first step. Genotyping was performed by using TaqMan SNP genotyping assays. Results: We observed nominal associations for both PPARG rs310746 (PMH = 1.90 × 10-6, OR, 1.28) and CHRNA9 rs6832151 (PMH = 4.30 × 10-6, OR, 1.17) genetic variants with SSc in the first step of our study. In the replication phase, we observed a trend of association for PPARG rs310746 (P value = 0.066; OR, 1.17). The combined overall Mantel-Haenszel meta-analysis of all the cohorts included in the present study revealed that PPARG rs310746 remained associated with SSc with a nominal non-genome-wide significant P value (PMH = 5.00 × 10-7; OR, 1.25). No evidence of association was observed for CHRNA9 rs6832151 either in the replication phase or in the overall pooled analysis.<p></p> Conclusion: Our results suggest a role of PPARG gene in the development of SSc

A review and meta-analysis of the environmental biology of bleak Alburnus alburnus in its native and introduced ranges, with reflections on its invasiveness

The bleak Alburnus alburnus is a medium body-size leuciscid fish that is naturally distributed across central European and western Asian fresh waters. However, during the last two decades A. alburnus has been widely introduced elsewhere in Europe and in northern Africa, mostly as a forage species for game fishes. Given its relatively recent history of invasion in non-native Eurasian waters, where it can become highly abundant, A. alburnus poses a serious risk to native communities where introduced. This study provides a review and meta-analysis of the biological traits of A. alburnus coupled with insights into its invasiveness. In its native range, A. alburnus has a moderate lifespan, inhabiting lakes or still waters in medium-to-large rivers, where it feeds mainly on zooplankton. However, non-native A. alburnus populations display high phenotypic plasticity in their biological attributes. Thus, growth, reproductive and/or dietary traits have adapted to local environmental conditions, with the species also invading lotic (stream) ecosystems. Feeding changes to benthic invertebrates, plant material and detritus when zooplankton is scarce. Such plasticity, including broad physiological tolerance, is likely to facilitate the species' adaptation and invasion of new habitats in the near future