Computational study of ligand binding in lipid transfer proteins: Structures, interfaces, and free energies of protein-lipid complexes

Plant nonspecific lipid transfer proteins (nsLTPs) bind a wide variety of lipids, which allows them to perform disparate functions. Recent reports on their multifunctionality in plant growth processes have posed new questions on the versatile binding abilities of these proteins. The lack of binding specificity has been customarily explained in qualitative terms on the basis of a supposed structural flexibility and nonspecificity of hydrophobic protein-ligand interactions. We present here a computational study of protein-ligand complexes formed between five nsLTPs and seven lipids bound in two different ways in every receptor protein. After optimizing geometries inmolecular dynamics calculations, we computed Poisson- Boltzmann electrostatic potentials, solvation energies, properties of the protein-ligand interfaces, and estimates of binding free energies of the resulting complexes. Our results provide the first quantitative information on the ligand abilities of nsLTPs, shed new light into protein-lipid interactions, and reveal new features which supplement commonly held assumptions on their lack of binding specificity.

Soft solution fluorine-free synthesis of anatase nanoparticles with tailored morphology

TiO2 nanoparticles with tailored morphology have been synthesized under exceptionally soft conditions. The strategy is based on the use of a non-aqueous alcoholic reaction medium in which water traces, coming either from the air (atmospheric water) or from an ethanol–water azeotropic mixture (ethanol 96%), are incorporated in order to accelerate hydrolysis of the Ti–precursor. Moreover, organic surfactants have been used as capping agents so as to tailor crystal growth in certain preferential directions. Combinations of oleic acid and oleylamine, which lead to the formation of another surfactant, dioleamide, are employed instead of fluorine-based compounds, thus increasing the sustainability of the process. As a result, TiO2 nanostructured hierarchical microspheres and individual nanoparticles with exposed high-energy facets can be obtained at atmospheric pressure and temperatures as low as 78 °C.

Evaluation of the surface free energy of plant surfaces: toward standardizing the procedure

Plant surfaces have been found to have a major chemical and physical heterogeneity and play a key protecting role against multiple stress factors. During the last decade, there is a raising interest in examining plant surface properties for the development of biomimetic materials. Contact angle measurement of different liquids is a common tool for characterizing synthetic materials, which is just beginning to be applied to plant surfaces. However, some studies performed with polymers and other materials showed that for the same surface, different surface free energy values may be obtained depending on the number and nature of the test liquids analyzed, materials' properties, and surface free energy calculation methods employed. For 3 rough and 3 rather smooth plant materials, we calculated their surface free energy using 2 or 3 test liquids and 3 different calculation methods. Regardless of the degree of surface roughness, the methods based on 2 test liquids often led to the under- or over-estimation of surface free energies as compared to the results derived from the 3-Liquids method. Given the major chemical and structural diversity of plant surfaces, it is concluded that 3 different liquids must be considered for characterizing materials of unknown physico-chemical properties, which may significantly differ in terms of polar and dispersive interactions. Since there are just few surface free energy data of plant surfaces with the aim of standardizing the calculation procedure and interpretation of the results among for instance, different species, organs, or phenological states, we suggest the use of 3 liquids and the mean surface tension values provided in this study.

Lock-free Parallel Dynamic Programming

We show a method for parallelizing top down dynamic programs in a straightforward way by a careful choice of a lock-free shared hash table implementation and randomization of the order in which the dynamic program computes its subproblems. This generic approach is applied to dynamic programs for knapsack, shortest paths, and RNA structure alignment, as well as to a state-of-the-art solution for minimizing the máximum number of open stacks. Experimental results are provided on three different modern multicore architectures which show that this parallelization is effective and reasonably scalable. In particular, we obtain over 10 times speedup for 32 threads on the open stacks problem.

Employment rate impacts of charging the Heavy Good Vehicle corridor (Madrid-Sevilla) across Spanish regions: a Random Utility Based Multiregional Input-Output approach

The implementation of a charging policy for heavy goods vehicles in European Union (EU) member countries has been imposed to reflect costs of construction and maintenance of infrastructure as well as externalities such as congestion, accidents and environmental impact. In this context, EU countries approved the Eurovignette directive (1999/62/EC) and its amending directive (2006 /38/EC) which established a legal framework to regulate the system of tolls. Even if that regulation seek s to increase the efficien cy of freight, it will trigger direct and indirect effects on Spain’s regional economies by increasing transport costs. This paper presents the development of a multiregional Input-Output methodology (MRIO) with elastic trade coefficients to predict in terregional trade, using transport attributes integrated in multinomial logit models. This method is highly useful to carry out an ex-ante evaluation of transport policies because it involves road freight transport cost sensitivity, and determine regional distributive and substitution economic effect s of countries like Spain, characterized by socio-demographic and economic attributes, differentiated region by region. It will thus be possible to determine cost-effective strategies, given different policy scenarios. MRIO mode l would then be used to determine the impact on the employment rate of imposing a charge in the Madrid-Sevilla corridor in Spain. This methodology is important for measuring the impact on the employment rate since it is one of the main macroeconomic indicators of Spain’s regional and national economic situation. A previous research developed (DESTINO) using a MRIO method estimated employment impacts of road pricing policy across Spanish regions considering a fuel tax charge (€/liter) in the entire shortest cost path network for freight transport. Actually, it found that the variation in employment is expected to be substantial for some regions, and negligible for others. For example, in this Spanish case study of regional employment has showed reductions between 16.1% (Rioja) and 1.4% (Madrid region). This variation range seems to be related to either the intensity of freight transport in each region or dependency of regions to transport intensive economic sect ors. In fact, regions with freight transport intensive sectors will lose more jobs while regions with a predominantly service economy undergo a fairly insignificant loss of employment. This paper is focused on evaluating a freight transport vehicle-kilometer charge (€/km) in a non-tolled motorway corridor (A-4) between Madrid-Sevilla (517 Km.). The consequences of the road pricing policy implementation show s that the employment reductions are not as high as the diminution stated in the previous research because this corridor does not affect the whole freight transport system of Spain.

Advanced system of planning and organization of classes at the university

This document is the result of a process of web development to create a tool that will allow to Cracow University of Technology consult, create and manage timetables. The technologies chosen for this purpose are Apache Tomcat Server, My SQL Community Server, JDBC driver, Java Servlets and JSPs for the server side. The client part counts on Javascript, jQuery, AJAX and CSS technologies to perform the dynamism. The document will justify the choice of these technologies and will explain some development tools that help in the integration and development of all this elements: specifically, NetBeans IDE and MySQL workbench have been used as helpful tools. After explaining all the elements involved in the development of the web application, the architecture and the code developed are explained through UML diagrams. Some implementation details related to security are also deeper explained through sequence diagrams. As the source code of the application is provided, an installation manual has been developed to run the project. In addition, as the platform is intended to be a beta that will be grown, some unimplemented ideas for future development are also exposed. Finally, some annexes with important files and scripts related to the initiation of the platform are attached. This project started through an existing tool that needed to be expanded. The main purpose of the project along its development has focused on setting the roots for a whole new platform that will replace the existing one. For this goal, it has been needed to make a deep inspection on the existing web technologies: a web server and a SQL database had to be chosen. Although the alternatives were a lot, Java technology for the server was finally selected because of the big community backwards, the easiness of modelling the language through UML diagrams and the fact of being free license software. Apache Tomcat is the open source server that can use Java Servlet and JSP technology. Related to the SQL database, MySQL Community Server is the most popular open-source SQL Server, with a big community after and quite a lot of tools to manage the server. JDBC is the driver needed to put in contact Java and MySQL. Once we chose the technologies that would be part of the platform, the development process started. After a detailed explanation of the development environment installation, we used UML use case diagrams to set the main tasks of the platform; UML class diagrams served to establish the existing relations between the classes generated; the architecture of the platform was represented through UML deployment diagrams; and Enhanced entity–relationship (EER) model were used to define the tables of the database and their relationships. Apart from the previous diagrams, some implementation issues were explained to make a better understanding of the developed code - UML sequence diagrams helped to explain this. Once the whole platform was properly defined and developed, the performance of the application has been shown: it has been proved that with the current state of the code, the platform covers the use cases that were set as the main target. Nevertheless, some requisites needed for the proper working of the platform have been specified. As the project is aimed to be grown, some ideas that could not be added to this beta have been explained in order not to be missed for future development. Finally, some annexes containing important configuration issues for the platform have been added after proper explanation, as well as an installation guide that will let a new developer get the project ready. In addition to this document some other files related to the project are provided: - Javadoc. The Javadoc containing the information of every Java class created is necessary for a better understanding of the source code. - database_model.mwb. This file contains the model of the database for MySQL Workbench. This model allows, among other things, generate the MySQL script for the creation of the tables. - ScheduleManager.war. The WAR file that will allow loading the developed application into Tomcat Server without using NetBeans. - ScheduleManager.zip. The source code exported from NetBeans project containing all Java packages, JSPs, Javascript files and CSS files that are part of the platform. - config.properties. The configuration file to properly get the names and credentials to use the database, also explained in Annex II. Example of config.properties file. - db_init_script.sql. The SQL query to initiate the database explained in Annex III. SQL statements for MySQL initialization. RESUMEN. Este proyecto tiene como punto de partida la necesidad de evolución de una herramienta web existente. El propósito principal del proyecto durante su desarrollo se ha centrado en establecer las bases de una completamente nueva plataforma que reemplazará a la existente. Para lograr esto, ha sido necesario realizar una profunda inspección en las tecnologías web existentes: un servidor web y una base de datos SQL debían ser elegidos. Aunque existen muchas alternativas, la tecnología Java ha resultado ser elegida debido a la gran comunidad de desarrolladores que tiene detrás, además de la facilidad que proporciona este lenguaje a la hora de modelarlo usando diagramas UML. Tampoco hay que olvidar que es una tecnología de uso libre de licencia. Apache Tomcat es el servidor de código libre que permite emplear Java Servlets y JSPs para hacer uso de la tecnología de Java. Respecto a la base de datos SQL, el servidor más popular de código libre es MySQL, y cuenta también con una gran comunidad detrás y buenas herramientas de modelado, creación y gestión de la bases de datos. JDBC es el driver que va a permitir comunicar las aplicaciones Java con MySQL. Tras elegir las tecnologías que formarían parte de esta nueva plataforma, el proceso de desarrollo tiene comienzo. Tras una extensa explicación de la instalación del entorno de desarrollo, se han usado diagramas de caso de UML para establecer cuáles son los objetivos principales de la plataforma; los diagramas de clases nos permiten realizar una organización del código java desarrollado de modo que sean fácilmente entendibles las relaciones entre las diferentes clases. La arquitectura de la plataforma queda definida a través de diagramas de despliegue. Por último, diagramas EER van a definir las relaciones entre las tablas creadas en la base de datos. Aparte de estos diagramas, algunos detalles de implementación se van a justificar para tener una mejor comprensión del código desarrollado. Diagramas de secuencia ayudarán en estas explicaciones. Una vez que toda la plataforma haya quedad debidamente definida y desarrollada, se va a realizar una demostración de la misma: se demostrará cómo los objetivos generales han sido alcanzados con el desarrollo actual del proyecto. No obstante, algunos requisitos han sido aclarados para que la plataforma trabaje adecuadamente. Como la intención del proyecto es crecer (no es una versión final), algunas ideas que se han podido llevar acabo han quedado descritas de manera que no se pierdan. Por último, algunos anexos que contienen información importante acerca de la plataforma se han añadido tras la correspondiente explicación de su utilidad, así como una guía de instalación que va a permitir a un nuevo desarrollador tener el proyecto preparado. Junto a este documento, ficheros conteniendo el proyecto desarrollado quedan adjuntos. Estos ficheros son: - Documentación Javadoc. Contiene la información de las clases Java que han sido creadas. - database_model.mwb. Este fichero contiene el modelo de la base de datos para MySQL Workbench. Esto permite, entre otras cosas, generar el script de iniciación de la base de datos para la creación de las tablas. - ScheduleManager.war. El fichero WAR que permite desplegar la plataforma en un servidor Apache Tomcat. - ScheduleManager.zip. El código fuente exportado directamente del proyecto de Netbeans. Contiene todos los paquetes de Java generados, ficheros JSPs, Javascript y CSS que forman parte de la plataforma. - config.properties. Ejemplo del fichero de configuración que permite obtener los nombres de la base de datos - db_init_script.sql. Las consultas SQL necesarias para la creación de la base de datos.

High-speed rail systems and tourists´ destination choice: the case studies of Paris and Madrid

The analysis of how tourists select their holiday destinations along with the factors determining their choices is very important for promoting tourism. In particular, transportation is supposed to have a great influence on the tourists’ decisions. The aim of this paper is to investigate the role of High Speed Rail (HSR) systems with respect to a destination choice. Two key tourist destinations in Europe namely Paris, and Madrid, have been chosen to identify the factors influencing this choice. On the basis of two surveys to obtain information from tourists, it has been found that the presence of architectural sites, the promotion quality of the destination itself, and the cultural and social events have an impact when making a destination choice. However the availability of the HSR systems affects the choice of Paris and Madrid as tourist destinations in a different way. For Paris, TGV is considered a real transport mode alternative among tourists. On the other hand, Madrid is chosen by tourists irrespective of the presence of an efficient HSR network. Data collected from the two surveys have been used for a further quantitative analysis. Regression models have been specified and parameters have been calibrated to identify the factors influencing holidaymakers to revisit Paris and Madrid and visit other tourist places accessible by HSR from these capitals