Potential energy surfaces for singlet and triplet states of the LiH2+ system and quasi-classical trajectory cross sections for H + LiH+ and H+ + LiH.

A new set of six accurate ab initio potential energy surfaces (PESs) is presented for the first three singlet and triplet states of LiH2+ (1,21A', 11A'', 1,23A', and 13A'' states, where four of them are investigated for the first time), which have allowed new detailed studies gaining a global view on this interesting system. These states are relevant for the study of the most important reactions of lithium chemistry in the early universe. More than 45 000 energy points were calculated using the multi-reference configuration interaction level of theory using explicitly correlated methods (ic-MRCI-F12), and the results obtained for each individual electronic state were fitted to an analytical function. Using quasiclassical trajectories and considering the initial diatomic fragment in the ground rovibrational state, we have determined the integral cross sections for the H + LiH+(X2Σ+, C2Π) and H+ + LiH(X1Σ+, B1Π) reactions. In these calculations all available reaction channels were considered: the chemically most important H or H+ transfer/abstraction as well as atom exchange and collision induced dissociation for up to 1.0 eV of collision energy.

Low anti-SARS-CoV-2 S antibody levels predict increased mortality and dissemination of viral components in the blood of critical COVID-19 patients.

BACKGROUND: Anti-SARS-CoV-2 S antibodies prevent viral replication. Critically ill COVID-19 patients show viral material in plasma, associated with a dysregulated host response. If these antibodies influence survival and viral dissemination in ICU-COVID patients is unknown. PATIENTS/METHODS: We studied the impact of anti-SARS-CoV-2 S antibodies levels on survival, viral RNA-load in plasma, and N-antigenaemia in 92 COVID-19 patients over ICU admission. RESULTS: Frequency of N-antigenaemia was >2.5-fold higher in absence of antibodies. Antibodies correlated inversely with viral RNA-load in plasma, representing a protective factor against mortality (adjusted HR [CI 95%], p): (S IgM [AUC ≥ 60]: 0.44 [0.22; 0.88], 0.020); (S IgG [AUC ≥ 237]: 0.31 [0.16; 0.61], <0.001). Viral RNA-load in plasma and N-antigenaemia predicted increased mortality: (N1-viral load [≥2.156 copies/ml]: 2.25 [1.16; 4.36], 0.016); (N-antigenaemia: 2.45 [1.27; 4.69], 0.007). CONCLUSIONS: Low anti-SARS-CoV-2 S antibody levels predict mortality in critical COVID-19. Our findings support that these antibodies contribute to prevent systemic dissemination of SARS-CoV-2.

Association of Family History and Life Habits in the Development of Colorectal Cancer: A Matched Case-Control Study in Mexico.

Colorectal cancer (CRC) is one of the most frequently diagnosed cancers and, as such, is important for public health. The increased incidence of this neoplasm is attributed to non-modifiable controls such as family history and modifiable variable behavioral risk factors involved in lifestyle like diets in Mexico. The presence of these factors is unknown. Therefore, the aim of this study was to evaluate family history and lifestyle factors associated with developing colorectal cancer in a Mexican population. Descriptive statistics and multivariate logistic regression were used to estimate the adjusted odds ratios (OR), as well as the 95% confidence intervals (CI). In this paper, significant differences were demonstrated between cases and controls. A family history of cancer (FHC) increased the probability of CRC [OR = 3.19 (95% CI: 1.81-5.60)]. The area of urban residence was found to be a protective factor compared to the rural area. This was also the case for frequent consumption of fruits [OR = 0.49 (95% CI: 0.28-0.88)], the frequent consumption of beef [OR = 2.95 (95% CI: 1.05-8.26)], pork [OR = 3.26 (95% CI: 1.34-7.90)], and region-typical fried food [OR = 2.79 (95% CI (1.32-5.89)]. These results provide additional evidence supporting the association of some CRC risk factors with family history of cancer, low fruit consumption, high consumption of red meat, and fried foods typical of the region of México. It is important to establish intervention methods, as well as genetic counseling to relatives of patients with CRC.

Levels of Polychlorinated Dibenzo-p-Dioxins/Furans (PCDD/Fs) and Dioxin-Like Polychlorinated Biphenyls (DL-PCBs) in Human Breast Milk in Chile: A Pilot Study.

Persistent organic pollutants (POPs) are organic compounds that resist biochemical degradation, moving long distances across the atmosphere before deposition occurs. Our goal was to provide up-to-date data on the levels of polychlorinated dibenzo-p-dioxins/furans (PCDD/Fs) and dioxin-like polychlorinated biphenyls (DL-PCBs) in breast milk from Chilean women and to estimate the exposure of infants due to breast milk consumption. In Chile, we conducted a cross-sectional study based on methodologies proposed by the WHO, with a sample of 30 women recruited from three defined areas: 10 from the Arica Region (urban; Arica and Parinacota Region), 10 from Coltauco (rural; O'Higgins Region), and 10 from Molina (40% rural; Maule Region). High-resolution gas chromatography coupled with high-resolution mass spectrometry (HRGC/HRMS) was performed on pooled samples from each area. We calculated equivalent toxic concentrations (WHO-TEQ) based on the current WHO Toxic Equivalency Factors (TEF). The minimum and maximum values of ∑ PCDDs/Fs + DL-PCBs-TEQ were 4.317 pg TEQ/g fat in Coltauco and 6.31 pg TEQ/g fat in Arica. Molina had a total TEQ of 5.50 pg TEQ/g fat. The contribution of PCDD/Fs was approximately five-fold higher than that of DL-PCBs. The Estimated Daily Intake (EDI) of ∑ PCDDs/Fs + DL-PCBs based on the three pooled samples ranged between 6.71 and 26.28 pg TEQ/kg body weight (bw)/day, with a mean intake of 16.11 (±6.71) pg TEQ/kg bw/day in breastfed children from 0 to 24 months old. These levels were lower than those reported in international studies. Despite the fact that the observed levels were low compared to those in most industrialized countries, the detection of a variety of POPs in breast milk from Chilean women indicates the need for follow-up studies to determine whether such exposures during childhood could represent a health risk in adulthood.

Viral RNA load in plasma is associated with critical illness and a dysregulated host response in COVID-19.

BACKGROUND: COVID-19 can course with respiratory and extrapulmonary disease. SARS-CoV-2 RNA is detected in respiratory samples but also in blood, stool and urine. Severe COVID-19 is characterized by a dysregulated host response to this virus. We studied whether viral RNAemia or viral RNA load in plasma is associated with severe COVID-19 and also to this dysregulated response. METHODS: A total of 250 patients with COVID-19 were recruited (50 outpatients, 100 hospitalized ward patients and 100 critically ill). Viral RNA detection and quantification in plasma was performed using droplet digital PCR, targeting the N1 and N2 regions of the SARS-CoV-2 nucleoprotein gene. The association between SARS-CoV-2 RNAemia and viral RNA load in plasma with severity was evaluated by multivariate logistic regression. Correlations between viral RNA load and biomarkers evidencing dysregulation of host response were evaluated by calculating the Spearman correlation coefficients. RESULTS: The frequency of viral RNAemia was higher in the critically ill patients (78%) compared to ward patients (27%) and outpatients (2%) (p < 0.001). Critical patients had higher viral RNA loads in plasma than non-critically ill patients, with non-survivors showing the highest values. When outpatients and ward patients were compared, viral RNAemia did not show significant associations in the multivariate analysis. In contrast, when ward patients were compared with ICU patients, both viral RNAemia and viral RNA load in plasma were associated with critical illness (OR [CI 95%], p): RNAemia (3.92 [1.183-12.968], 0.025), viral RNA load (N1) (1.962 [1.244-3.096], 0.004); viral RNA load (N2) (2.229 [1.382-3.595], 0.001). Viral RNA load in plasma correlated with higher levels of chemokines (CXCL10, CCL2), biomarkers indicative of a systemic inflammatory response (IL-6, CRP, ferritin), activation of NK cells (IL-15), endothelial dysfunction (VCAM-1, angiopoietin-2, ICAM-1), coagulation activation (D-Dimer and INR), tissue damage (LDH, GPT), neutrophil response (neutrophils counts, myeloperoxidase, GM-CSF) and immunodepression (PD-L1, IL-10, lymphopenia and monocytopenia). CONCLUSIONS: SARS-CoV-2 RNAemia and viral RNA load in plasma are associated with critical illness in COVID-19. Viral RNA load in plasma correlates with key signatures of dysregulated host responses, suggesting a major role of uncontrolled viral replication in the pathogenesis of this disease.

Resuscitation with albumin using BET formula keeps at bay fluid administration in burned patients. An observational study.

BET (Biological Engineering Technology) formula uses fluids with high albumin concentration to resuscitate burn patients. It estimates fluid resuscitation as a function of Body Burned Surface Area (BBSA) (ml/h = BBSA (m2) × 220) and administers it through a combination of lactated ringer and 20% Albumin starting at a 1:1 relationship. The proportion of albumin is decreased every 8 h, and infusion rate is modified according to urinary output. The study's purpose was to review resuscitation related variables of all burned patients treated in our unit using BET formula. We retrospectively analyzed all patients admitted to our critical care burn unit during a five year period. Only those admitted within the first 12 h post-burn injury were considered. 40 patients met all inclusion criteria. Resuscitation volume during the first 24 h was 2.58 ml/kg/%BBSA, significantly less than Parkland's estimation (4 ml/kg/%BBSA; P < 0.05). Patients were successfully resuscitated showing a significant base excess increase and lactate clearance during the resuscitation period (base excess 120%; lactate 29%; P < 0.05). Burn related complications where: ARDS 27%, renal dysfunction 53%, wound deepening 20%, abdominal compartment syndrome 4.5%. In conclusion, BET formula is capable of resuscitating burn patients successfully, limiting fluid administration.

[Neurosurgical position causes peripheral nerve injuries?] / ¿La posición neuroquirúrgica ocasiona lesión de nervio periférico?

BACKGROUND: Positioning during neurosurgical procedures is a challenge for surgical teams even if precautions are taken, the mechanisms underlying peripheral nerve injury (elongation, compression or ischaemia) are latent and it is important to know the frequency of occurrence in our environment. OBJECTIVE: To analyze the frequency of peripheral nerve injury secondary to surgical positioning. MATERIALS AND METHODS: Prospective study including 163 patients scheduled for neurosurgical procedures. Four groups: supine, lateral, ventral and park bench were analyzed by neurological exploration in order to detect injury and relate with risk factors already described. RESULTS: In this study 112 patients were included, two patients who were under park bench position experienced paresthesias in ulnar region of less than 24 hours' duration; statistically significant correlation with body weight greater than 85kg. CONCLUSION: The incidence of peripheral nerve injury is low, understanding the mechanisms that may originate it helps towards prevention and early detection of complications.

[mSalUV: a new mobile messaging system for diabetes control in Mexico]. / mSalUV: un nuevo sistema de mensajería móvil para el control de la diabetes en México.

OBJECTIVE: Design and develop a mobile messaging system called mSalUV, which reminds patients with type 2 diabetes about taking their medication and attending appointments and promotes healthy lifestyles, and explore patient opinion regarding use of the system. METHODS: The study had three stages: 1) design and development of mSalUV; 2) design and development of text messages; and 3) exploration of patient opinion regarding use of mSalUV. RESULTS: The mSalUV system was created and around 40 text messages were designed. A total of 1 850 messages were sent during the 45 day intervention. Patients thought that mSalUV helped them to treat their disease and that it was easy to use, they were inclined to continue using the system in the future, and people close to them (family members and support networks) supported them using it. Furthermore, they perceived the system as "someone that cared about them." CONCLUSIONS: The results suggest that a system such as mSalUV would be well accepted by its potential users; in this case, people with type 2 diabetes. This presents a very interesting scenario that will enable taking advantage of new technologies for health. Further research is needed to evaluate the system's efficiency and effectiveness.

mSalUV: un nuevo sistema de mensajería móvil para el control de la diabetes en México / mSalUV: a new mobile messaging system for diabetes control in Mexico

OBJETIVO: Diseñar y desarrollar un sistema de mensajería móvil llamado mSalUV, que permita recordar a pacientes con diabetes mellitus tipo 2 la toma de medicación y la asistencia a citas y que promueva estilos de vida saludables, así como explorar su opinión con respecto al uso del sistema. MÉTODOS: Se consideraron tres etapas: la primera incluyó el diseño y desarrollo de mSalUV. La segunda abarcó el diseño y construcción de los mensajes de texto. La tercera exploró la opinión de los usuarios con respecto al uso de mSalUV. RESULTADOS: Se obtuvo el sistema mSalUV, además se diseñaron alrededor de 40 mensajes de texto. Durante los 45 días del período de intervención se envió un total de 1 850 mensajes. Los usuarios opinaron que mSalUV los ayudaba en el tratamiento de su enfermedad, que era de fácil uso, mostraron una actitud favorable para continuar su uso en el futuro, además de que las personas cercanas a ellas (familiares y redes de apoyo), estaban de acuerdo en que lo utilizaran. Por otra parte, percibieron al sistema como "alguien que los quería". CONCLUSIONES: Los resultados presentados nos sugieren que un sistema como mSalUV sería bastante aceptado por los posibles usuarios, en este caso, personas con diabetes mellitus tipo 2. Esto nos plantea un escenario muy interesante que permitirá aprovechar a las nuevas tecnologías en beneficio de la salud. Se requieren más investigaciones para evaluar la eficacia y efectividad del sistema.

OBJECTIVE: Design and develop a mobile messaging system called mSalUV, which reminds patients with type 2 diabetes about taking their medication and attending appointments and promotes healthy lifestyles, and explore patient opinion regarding use of the system. METHODS: The study had three stages: 1) design and development of mSalUV; 2) design and development of text messages; and 3) exploration of patient opinion regarding use of mSalUV. RESULTS: The mSalUV system was created and around 40 text messages were designed. A total of 1 850 messages were sent during the 45 day intervention. Patients thought that mSalUV helped them to treat their disease and that it was easy to use, they were inclined to continue using the system in the future, and people close to them (family members and support networks) supported them using it. Furthermore, they perceived the system as "someone that cared about them." CONCLUSIONS: The results suggest that a system such as mSalUV would be well accepted by its potential users; in this case, people with type 2 diabetes. This presents a very interesting scenario that will enable taking advantage of new technologies for health. Further research is needed to evaluate the system's efficiency and effectiveness.

Dynamics of the O(3P) + CH4 → OH + CH3 reaction is similar to that of a triatomic reaction.

The O((3)P) + CH(4) reaction has been investigated using the quasi-classical trajectory (QCT) method and an ab initio pseudotriatomic potential energy surface (PES). This has been mainly motivated by very recent experiments which support the reliability of the triatomic modeling even at high collision energy ( = 64 kcal mol(-1)). The QCT results agree rather well with the experiments (translational and angular distributions of products); i.e., the ab initio pseudotriatomic modeling "captures" the essence of the reaction dynamics, although the PES was not optimized for high E(col). Furthermore, similar experiments on the O((3)P) + CD(4) reaction at moderate E(col) (12.49 kcal mol(-1)) have also been of a large interest here and, under these softer reaction conditions, the QCT method leads to results which are almost in quantitative agreement with experiments. The utility of the ab initio pseudotriatomic modeling has also been recognized for other analogous systems (X + CH(4)) but with very different PESs.

Predicting the probability of survival in intensive care unit patients from a small number of variables and training examples.

OBJECTIVE: Survival probability predictions in critically ill patients are mainly used to measure the efficacy of intensive care unit (ICU) treatment. The available models are functions induced from data on thousands of patients. Eventually, some of the variables used for these purposes are not part of the clinical routine, and may not be registered in some patients. In this paper, we propose a new method to build scoring functions able to make reliable predictions, though functions whose induction only requires records from a small set of patients described by a few variables. METHODS: We present a learning method based on the use of support vector machines (SVM), and a detailed study of its prediction performance, in different contexts, of groups of variables defined according to the source of information: monitoring devices, laboratory findings, and demographic and diagnostic features. RESULTS: We employed a data set collected in general ICUs at 10 units of hospitals in Spain, 6 of which include coronary patients, while the other 4 do not treat coronary diseases. The total number of patients considered in our study was 2501, 19.83% of whom did not survive. Using these data, we report a comparison between the SVM method proposed here with other approaches based on logistic regression (LR), including a second-level recalibration of release III of the acute physiology and chronic health evaluation (APACHE, a scoring system commonly used in ICUs) induced from the available data. The SVM method significantly outperforms them all from a statistical point of view. Comparison with the commercial version of APACHE III shows that the SVM scores are slightly better when working with data sets of more than 500 patients. CONCLUSIONS: From a practical point of view, the implications of the research reported here may be helpful to address the construction of cheap and reliable prediction systems in accordance with the peculiarities of ICUs and kinds of patients.