Limits of Variationality in Full Configuration Interaction for the H2 Model System

We proposed a framework for exploring the limits of variationality in full configuration interaction (FCI) calculation of molecular electronic structure. We performed FCI calculations on the minimal basis (STO-3G) H2 model for the energy, gradient, and derivative coupling. These calculations were validated by finite difference. These quantities were recalculated with controlled injection of error in the FCI coefficient. The gradient was observed to be highly sensitive to error, while the energy and derivative coupling were robust to errors in the coefficients of nearly 10%. This study lays the groundwork for calculation of other derived quantities, such as the Hessian, adiabatic correction, and spin-orbit couplings

Estrategia didáctica para el fortalecimiento de las capacidades de concentración, confianza en sí mismo y control de la ansiedad, en los jugadores del equipo masculino de voleibol de la Universidad Libre de Colombia, sede Bogotá

Las capacidades de concentración, confianza en sí mismo y ansiedad son vitales a la hora de competir ya que las podemos usar a nuestro favor como herramientas que nos facilitan ciertas tareas, al mismo tiempo que nos disponen para realizar una labor. Por su parte, al referirse sobre la concentración y su importancia en el deporte, González Hernández (2007) afirma que es “la capacidad para controlar los procesos de pensamiento, para concentrarse en una tarea, es una de las claves más importantes para lograr una actuación eficaz en el deporte” (p.62). En este orden de ideas, la concentración le facilita al deportista una práctica controlada y posiblemente le permita alcanzar los objetivos planteados en la competencia. Algo similar sucede con la confianza en sí mismo, Pulido Mata (s. f.) la describe como la creencia de que se puede realizar satisfactoriamente una conducta deseada; consiste en tener un planteamiento mental positivo sobre lo que va a suceder. Son unas expectativas realistas sobre un fin que perseguimos o deseamos conseguir, y de lo cual estamos convencidos de lograrlo” (p.8). Es decir que equivale a la suposición de que el éxito se va a conseguir y por tanto cumplir con mi objetivo planteado. De ahí el interés por abordar las capacidades de concentración, confianza en sí mismo y ansiedad en los deportistas de la Universidad libre del equipo de voleibol masculino, ya que es importante estimular los niveles de mejora en mencionados aspectos de los deportistas, para así facilitar los buenos resultados del equipo, aportando herramientas solidas con miras en mejora y buen funcionamiento del deportista, y por tanto del equipo de la institución.Universidad Libre. Facultad de ciencias de la Educación. Licenciatura en Educación Básica con énfasis en Educación Física Recreación y Deporte

Sistema de planificación del trabajo docente para la fundación los universitaria los libertadores -workplan

El presente trabajo de grado, es requisito para obtener el título de Ingeniero de Sistemas en la Fundación Universitaria Los Libertadores, se realiza a partir de la problemática encontrada, teniendo como propósito implementar un mecanismo lógico y suficiente que satisfaga las necesidades que tiene la universidad en cuanto a la asignación de planes de trabajo al personal de la docencia, automatizando el proceso para captura de datos, documentos y generación de reportes donde se verifica el trabajo de los docentes. En el proyecto se desarrolla un sistema de información computarizado para gestionar el control académico del profesor en la Fundación Universitaria Los Libertadores, facilitando el seguimiento de su labor y la búsqueda de información en el menor tiempo posible. La aplicación se implementa en un hosting web, y emplea las herramientas tecnológicas: Visual studio C#, Servidor Web Entity Framework, Base de datos SQL Server y Report Designer. El programa tiene como objetivo organizar la información documental de los planes de trabajo de la docencia en una base de datos; a la cual, puedan acceder los usuarios con los diversos tipos de roles, con permisos y funciones diferentes para ingresar, consultar y modificar los registros de los diversos módulos. En el presente documento se relaciona cada una de las fases de análisis, desarrollo e implementación junto con las conclusiones de la aplicación del sistema.The present degree work, is a requirement to obtain the title of Systems Engineer at the Los Libertadores University Foundation, is carried out based on the problems encountered, with the purpose of implementing a logical and sufficient mechanism that satisfies the needs of the university in Regarding the assignment of work plans to teaching staff, automating the process for capturing data, documents and generating reports where the work of teachers is verified. In the project, a computerized information system is developed to manage the academic control of the professor at the Los Libertadores University Foundation, facilitating the monitoring of his work and the search for information in the shortest possible time. The application is implemented in a web hosting, and uses the technological tools: Visual studio C#, Entity Framework Web Server, SQL Server Database and Report Designer. The program aims to organize the documentary information of the teaching work plans in a database; which can be accessed by users with various types of roles, with different permissions and functions to enter, consult and modify the records of the various modules. This document relates each of the phases of analysis, development and implementation together with the conclusions of the application of the system

Evaluación de variables agronómicas y calidad de la caña de azúcar sobre diferentes prácticas de labranza

Soil conservation practices are a strategy to mitigate the constant degradation that can occur when crops are established. It is of great importance to evaluate the effect that this type of practices can have on the development of sugarcane plants. The objective of the study was to evaluate agronomic variables (population and stem weight, plant height and stem diameter) and quality of sugarcane juices (pH, content of soluble solids, reducing sugars, sucrose and phosphorus content) for panela production. For this, a one-factor experiment with two treatments (reduced and conventional tillage systems) was established in an area of 4000 square meters in the municipality of Vélez (department of Santander-Colombia). No statistically significant differences were observed (p > 0.05) in the evaluated variables, indicating that the evaluated tillage treatments do not interfere with both the development of the crop and the quality of the juices for panela production.Las prácticas de conservación del suelo son una estrategia para mitigar la constante degradación que se puede presentar al momento que se establecen los cultivos. Siendo de gran importancia evaluar el efecto que este tipo de prácticas pueden tener en el desarrollo de las plantas de caña de azúcar. El objetivo del estudio fue evaluar variables agronómicas (población y peso de tallos, altura de planta y diámetro de tallos) y de calidad de jugos de caña de azúcar (pH, contenido de sólidos solubles, azúcares reductores, contenido de sacarosa y fósforo) para la producción de panela. Para esto, se estableció un experimento de un factor con dos tratamientos (sistemas de labranza reducida y convencional) en un área de 4000 m2 en el municipio de Vélez (departamento de Santander-Colombia). No se observaron diferencias estadísticamente significativas (p > 0.05) en las variables evaluadas, indicando que los tratamientos evaluados de labranza no interfieren tanto en el desarrollo del cultivo como en la calidad de los jugos para la producción de panel

Candida albicans modulates murine and human Beta Defensin-1 during vaginitis

Vulvovaginal candidiasis (VVC) and recurrent vulvovaginal candidiasis (RVVC) are two forms of a disease caused by Candida spp. β-defensin (BD) is one of the most important families of antimicrobial peptides in the female genital tract and includes molecules that exert essential local functions as antimicrobial and PMN chemoattractant peptides. However, the information on their role during murine and human VVC and RVVC is limited. Thus, we analyzed the behavior and contribution of BD1 to the local response in a VVC mice model and the local cytokine profile and human BD1 and BD3 expression in cervicovaginal lavage from patients with VVC and RVVC. We demonstrated that, in patients with RVVC BD1, mRNA and protein expression were severely diminished and that the aspartate proteinase and lipase secreted by C. albicans are involved in that decrease. This study provides novel information about the pathogenesis of VVC and describes a highly efficient C. albicans escape strategy for perpetuating the infection; these results may contribute to the development of new or combined treatment approaches.Fil: Miró, María Soledad. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Centro de Investigaciones en Bioquímica Clínica e Inmunología; ArgentinaFil: Caeiro, Juan Pablo. Hospital Privado Centro Médico de Córdoba; ArgentinaFil: Rodriguez, Emilse. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Centro de Investigaciones en Bioquímica Clínica e Inmunología; ArgentinaFil: Vargas, Lara. Sanatorio Allende; ArgentinaFil: Vigezzi, Cecilia. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Centro de Investigaciones en Bioquímica Clínica e Inmunología; ArgentinaFil: Icely, Paula Alejandra. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Centro de Investigaciones en Bioquímica Clínica e Inmunología; ArgentinaFil: Castillo, Graciela del Valle. Universidad Nacional de Córdoba. Facultad de Odontología; ArgentinaFil: Azcurra, Ana Isabel. Universidad Nacional de Córdoba. Facultad de Odontología; ArgentinaFil: Abiega, Claudio Daniel. Hospital Privado Centro Médico de Córdoba; ArgentinaFil: Riera, Fernando Oscar. Sanatorio Allende; ArgentinaFil: Sotomayor, Claudia Elena. Consejo Nacional de Investigaciones Científicas y Técnicas. Centro Científico Tecnológico Córdoba. Centro de Investigaciones en Bioquímica Clínica e Inmunología; Argentin

Emergent rules for codon choice elucidated by editing rare arginine codons in Escherichia coli

The degeneracy of the genetic code allows nucleic acids to encode amino acid identity as well as noncoding information for gene regulation and genome maintenance. The rare arginine codons AGA and AGG (AGR) present a case study in codon choice, with AGRs encoding important transcriptional and translational properties distinct from the other synonymous alternatives (CGN). We created a strain of Escherichia coli with all 123 instances of AGR codons removed from all essential genes. We readily replaced 110 AGR codons with the synonymous CGU codons, but the remaining 13 “recalcitrant” AGRs required diversification to identify viable alternatives. Successful replacement codons tended to conserve local ribosomal binding site-like motifs and local mRNA secondary structure, sometimes at the expense of amino acid identity. Based on these observations, we empirically defined metrics for a multidimensional “safe replacement zone” (SRZ) within which alternative codons are more likely to be viable. To evaluate synonymous and nonsynonymous alternatives to essential AGRs further, we implemented a CRISPR/Cas9-based method to deplete a diversified population of a wild-type allele, allowing us to evaluate exhaustively the fitness impact of all 64 codon alternatives. Using this method, we confirmed the relevance of the SRZ by tracking codon fitness over time in 14 different genes, finding that codons that fall outside the SRZ are rapidly depleted from a growing population. Our unbiased and systematic strategy for identifying unpredicted design flaws in synthetic genomes and for elucidating rules governing codon choice will be crucial for designing genomes exhibiting radically altered genetic codes.United States. Department of Energy (DE-FG02-02ER63445

XTEND: Extending the depth of field in cryo soft X-ray tomography

We have developed a new data collection method and processing framework in full field cryo soft X-ray tomography to computationally extend the depth of field (DOF) of a Fresnel zone plate lens. Structural features of 3D-reconstructed eukaryotic cells that are affected by DOF artifacts in standard reconstruction are now recovered. This approach, based on focal series projections, is easily applicable with closed expressions to select specific data acquisition parameters.This work was partially supported by MINECO grants BFU2014-54181 to JLC and AIC-A-2011-0638, BIO2013-44647-R and BIO2016-76400-R to JMC, Madrid. Regional government grants S2013/MIT-2850 to JLC and S2010/BMD-2305 to JMC, National Science Foundation grant DMS-1114901 to GTH, the European Union through BioStruct-X Project 283570 and Horizon 2020 through grant iNEXT (INFRAIA-1-2014-2015, Proposal: 653706).S

Animal Models of Rheumatoid Arthritis

Autoimmunity is a condition in which the host organizes an immune response against its own antigens. Rheumatoid arthritis (RA) is an autoimmune disease of unknown etiology, characterized by the presence of chronic inflammatory infiltrates, the development of destructive arthropathy, bone erosion, and degradation of the articular cartilage and subchondral bone. There is currently no treatment that resolves the disease, only the use of palliatives, and not all patients respond to pharmacologic therapy. According to RA multifactorial origin, several in vivo models have been used to evaluate its pathophysiology as well as to identify the usefulness of biomarkers to predict, to diagnose, or to evaluate the prognosis of the disease. This chapter focuses on the most common in vivo models used for the study of RA, including those related with genetic, immunological, hormonal, and environmental interactions. Similarly, the potential of these models to understand RA pathogenesis and to test preventive and therapeutic strategies of autoimmune disorder is also highlighted. In conclusion, of all the animal models discussed, the CIA model could be considered the most successful by generating arthritis using type II collagen and adjuvants and evaluating therapeutic compounds both intra-articularly and systemically

Mortality and Advanced Support Requirement for Patients With Cancer With COVID-19 : A Mathematical Dynamic Model for Latin America

PURPOSE: In the midst of a global pandemic, evidence suggests that similar to other severe respiratory viral infections, patients with cancer are at higher risk of becoming infected by COVID-19 and have a poorer prognosis. METHODS: We have modeled the mortality and the intensive care unit (ICU) requirement for the care of patients with cancer infected with COVID-19 in Latin America. A dynamic multistate Markov model was constructed. Transition probabilities were estimated on the basis of published reports for cumulative probability of complications. Basic reproductive number (R0) values were modeled with R using the EpiEstim package. Estimations of days of ICU requirement and absolute mortality were calculated by imputing number of cumulative cases in the Markov model. RESULTS: Estimated median time of ICU requirement was 12.7 days, median time to mortality was 16.3 days after infection, and median time to severe event was 8.1 days. Peak ICU occupancy for patients with cancer was calculated at 16 days after infection. Deterministic sensitivity analysis revealed an interval for mortality between 18.5% and 30.4%. With the actual incidence tendency, Latin America would be expected to lose approximately 111,725 patients with cancer to SARS-CoV-2 (range, 87,116-143,154 patients) by the 60th day since the start of the outbreak. Losses calculated vary between < 1% to 17.6% of all patients with cancer in the region. CONCLUSION: Cancer-related cases and deaths attributable to SARS-CoV-2 will put a great strain on health care systems in Latin America. Early implementation of interventions on the basis of data given by disease modeling could mitigate both infections and deaths among patients with cancer

Large scale integration of renewable energy sources (RES) in the future Colombian energy system

The diversification of the energy matrix, including larger shares of Renewable Energy Sources (RES), is a significant part of the Colombian energy strategy towards a sustainable and more secure energy system. Historically, the country has relied on the intensive use of hydropower and fossil fuels as the main energy sources. Colombia has a huge renewables potential, and therefore the exploration of different pathways for their integration is required. The aim of this study was to build a model for a country with a hydro-dominated electric power system and analyse the impacts of integrated variable RES in long-term future scenarios. EnergyPLAN was the modelling tool employed for simulating the reference year and future alternatives. Initially, the reference model was validated, and successively five different scenarios were built. The results show that an increase in the shares of wind, solar and bioenergy could achieve an approximate reduction of 20% in both the CO2 emissions and the total fuel consumption of the country by 2030. Further, in the electricity sector the best-case scenario could allow an estimated 60% reduction in its emission intensity