The bacteria Mycobacterium tuberculosis is responsible for the pathology known as tuberculosis, which is one of the top 10 causes of death in the world, according to the World Health Organization (WHO) in 2017 about 10 million people contracted the disease, of which 1.6 million died last year. The bacterial infection in its primary form compromises the lungs, however, it is possible to reach the brain, bones, heart, kidneys and other organ of the human body. The form of transmission is mainly through the air, where infected people cough, sneeze or spit spreading the bacteria, leaving it available to contaminate new individuals. Tuberculosis is treatable with the aid of antibiotics and avoided from childhood with the aid of the vaccine BCG (Bacillus Calmette-Guérin), however, studies show that 82% of tuberculosis cases the bacterium develops resistance to first-line drugs such as rifampicin, due to this problem, research in the field of pharmaceutical sciences is necessary to make new bioactive available to treat the disease. Some authors have developed studies on the use of nucleoside / nucleotide analogues as antitubercular bioactive and have shown good results that have made this class of synthetic compounds promising drug candidates in the fight against M. tuberculosis. Knowing the potential activity against tuberculosis of nucleotides, the objective of this study is the molecular modeling with the use of several computational tools for the theoretical proposition of some derivatives of 2,5-dihidroxyfuran-2,5-diol with adenine against tuberculosis-causing bacteria. For the initial part of this research, a model of activity prediction was developed in the KNIME Analytics Platform 3.7 using molecules exported from the database of chemical structure ChEMBL (https://www.ebi.ac.uk/chembl), thus, nucleotides that were active against the model were subjected to a virtual screening, taking into consideration the risks of cytotoxicity (mutagenicity, carcinogenicity, skin irritability and effect on the reproductive system), oral absorption rate (%ABS) and Lipinski's rule, of the compounds approved in the screening performed were calculated the energies of the ligand-receptor interactions for the proteins (PDB ID 5VRN and PDB ID 5YHV), as well as the drugs used as controls: pyrazinamide, ethambutol, rifabutin, amikacin, levofloxacin, ethionamide and protionamide. As conclusion of this research, it was possible to perceive the existence of compounds approved by the virtual screening that presented good ligand-receptor interactions in the molecular docking for the two proteins selected, being the most promising ones of the studied series.

This communication presents a two decades-updating on different applications of a new simulation method using simplex rule for smoothing regulation processes of several cooperative or competing components of complex mixture systems in biology and chemistry. Application fields covers different matter scales varying from atomes to ecosystems via molecular and biological organism levels. Simulation results issued from simplex approach helped for better understanding (i) inter-atomic regulation ways of molecular synthesis, (ii) organization metabolic pathways from chromatographic data, (iii) feeding behaviors of multi-prey foraging animal species. Application perspectives of the simplex machine-learning method are widely opened for highlighting multidirectional and multiscale regulation processes of polymorphism and diversification of multi-cluster complex systems from big data satisfying mass conservation principle.

The problems in which there is a conflict between objectives naturally occur in the real world, in which the presence of a decision maker also intervenes. The multi-objective problem solving has been approached through many multi-objective optimization algorithms. There are a large number of algorithms available for solving these types of problems, mainly for problems of two or three objectives, but in the real world, the number of conflicting objectives is large scale. These algorithms provide a large number of solutions to the decision-maker but, even though all are good and efficient solutions under the Pareto dominance paradigm (efficient solutions known as Non-dominated), this does not fully solve the problem, because this large number of solutions found can overwhelm the decision maker at the moment of selecting what he considers best for him. This is why there is an emerging area in multi-objective optimization, in which the preferences of decision-makers are incorporated, but these can be done at different times in the optimization process: a priori, a posteriori and interactively.

The authors have addressed various mechanisms for the articulation of preferences, for example, statistical methods, reference points, weights, to name just a few. In the review, it is found that the use of reference points is the most used method currently.

In this paper, we present a review of some outstanding works that approach the obtaining and incorporation of preferences of the decision maker in the process of multiobjective optimization, but in an interactive way.

One of the of the revised algorithms and that has generated the most interest in the group of collaborators is InDM2 (Nebro et al., 2018), which combines multi-objective dynamic optimization, multicriteria decision making and interactivity using the visualization of the approximate regions of interest in optimization time; the preferences are expressed through reference points that can be changed at the disposal of the DM during the execution time. Given the limitation of the visualization of conflicting objectives, the problems solved by this metaheuristic are limited to bi-objective problems.

In addition to the review of other algorithms, the proposal in which we are currently working is presented, an interactive proposal for multiobjective optimization for large-scale problems. This proposal is based on the elicitation of the preferences of the decision maker through reference sets that are transformed to parameters that are used during the search using a preferential model based on outranking. Currently, this proposal has been analyzed through the solution of the Project Portfolio Problem and the decision maker's satisfaction evaluation has been implemented through the introduction of preferential profiles, which are an emulated representation of a real decision maker.

To our knowledge, since there is no general definition that associates the mechanisms of incorporation of preferences with the region of interest, it is desired to develop a procedure that can compare the degree of satisfaction of a preferential profile using some approach of incorporation of preferences in the same algorithm that is used in the literature.

In this research project, integrated software was used in the development of didactic material for the students with hearing impairment at the Intercultural Center of Basic Education for the deaf. The use of the inductive method was essential beginning with an analysis of the current situation of teaching methods that are applied in the classroom. Digital didactic contents were developed based on the topics of the first grade textbook in accordance with the new curriculum of Basic General Education. The process stages were applied in order to create educational materials with new technologies proposed by Ogalde Careaga and González Videgaray. Integrated software is considered a tool which allows the integration of different sources and the development of different interactive activities that are evaluated. The process to create didactic materials was: Planning, Analysis, Design, Developing, Implantation and Evaluation. The tool that was selected is called Constructor, a free code application for the development of didactic material.

The didactic material developed allows the globalized reading of the words known by the student using image / text, colors are used to differentiate vowels from consonants, handwritten text, there is a high percentage of use of images and text according to the requirements of the teachers according to the survey carried out with 86% of the use of images and 71% of the use of text, thus developing better visual skills, use of sign language videos to indicate the activities to be developed, allowing the students to interact freely and take the initiative at all times, making it easier to capture and retain information. Since there are students with total and partial hearing disabilities in the Center for Basic Intercultural Education of the Deaf, videos with sign language and audio were used based on the new official dictionary of Ecuadorian sign language in the didactic material developed, to facilitate the teaching basic vocabulary and explaining the instructions of the different activities to the students. The didactic material allows the printing of all the content, the feedback to reinforce the knowledge that the teacher imparts in the classroom, evaluate the student in each of the activities, pointing out the correct and incorrect answers. After the evaluation process of each topic, the individual scores of each activity and the final result for each student are displayed. The training gave favorable results for having fulfilled the expectations of the teachers, causing a great impact, capturing the attention of all from beginning to end, obtaining positive experiences with the realization of the didactic material, being they who have manifested to be satisfied with the results obtained. When applying the statistical method for the verification of the hypothesis, it is concluded that there is not enough evidence to accept that the use of integrated software in the elaboration of teaching material supports the teaching process in the freshmen of the Center of Intercultural Education of the Deaf.

Membranes are vital components of biological systems, fulfilling a myriad of roles in the cell [1]. Despite their highly diverse composition, they are primarily comprised of zwitterionic and anionic lipids which, in some cases, makes them sensitive to changes in pH. In computational methods, the inherent complexity of these systems is often simplified via the use of model membranes normally composed of a single lipid type or, in some cases, of binary or ternary mixtures. While these approximations are generally adequate, there are particular instances where the pH, and consequently, the titration of lipid headgroups, plays a key role in membrane stability and function, meaning that the development of more realistic membrane models is extremely important.

Previously, we reported in simulations of a 25% PA/PC (phosphatidic acid/phosphatidylcholine) mixture a pH-dependent phase transition from gel to fluid [2]. In this work, we assembled binary mixtures of either phosphatidylglycerol (PG) or phosphatidylserine (PS) in phosphatidylcholine (PC) with different molar fractions (10%, 25%, 50% or 75% of PG or PS) and studied the effect of pH using the latest implementation of our constant-pH MD method with lipid titration (CpHMD-L) [2].

Acknowledgments

We acknowledge financial support from FCT through grant SFRH/BPD/110491/2015 and projects PTDC/QEQCOM/5904/2014, UID/MULTI/00612/2013 and UID/MULTI/04046/2013.

References

[1] Edidin, M., NRMCB, 4 (2003) 414.

[2] Santos, H.A.F., Vila-Viçosa, D., Teixeira, V.H., Baptista, A.M., Machuqueiro, M. JCTC, 11 (2015) 5973

Terpenoids play a crucial role in the performance of diverse ecological functions in response to biotic and abiotic factors. They are classified as secondary metabolism products. Among their functions are: be pollinating attractants, herbivore deterrents, insecticides / repellents, antibacterial compounds. Like many other natural products, they show biological activities, which have been exploited in the prevention and treatment of human diseases. As part of the phytochemical study performed on the Cissus incisa specie, the characterization using GC/MS of a triterpenes mixture of the chloroform / methanol 1:1 extract was carried out. In addition, the antibacterial activity was evaluated against nine strains of multi-resistant clinical isolates. As a result, C. incisa can be considered for further investigations as a source of compounds with antibacterial properties

Cissus incisa is an endemic plant from Mexico and the southern United States. In traditional Mexican medicine it is used to treat respiratory and skin infections, although it has not been scientifically validated until now. The current study was undertaken primarily to investigate the phytochemistry composition of this plant. From GC/MS technique was identified several compounds, among them, series of triterpenoids. These compounds are widely distributed in the plant kingdom. They have been investigated for their biological activities, such as anticancer and antimicrobial.

High-Performance Computing (HPC) is a growing necessity of our technological society, HPC demands high loads of parallel computing jobs, an optimal scheduling of the parallel applications tasks is a priority to meet the demands of its users on time. Branch-and-bound (BB) Algorithms and Mathematical Programming (MP) solve complex optimization problems in an optimal manner, some MP or BB even have parallel computing capabilities, making them suitable solutions to solve real-world problems. In this paper, we propose two exact algorithms, a BB and a MP Model for scheduling precedence-constrained applications, on heterogeneous computing systems, as far as we known the first ones on his kind presented in the state of the art. One major contribution of the work is the proposed formulations of the objective function in both methods. Experimental results obtained more than twenty optimal values for synthetic applications from the literature.

Portfolio Optimization is one of the most addressed areas in Operations Research, mainly because of its practical relevance and interesting theoretical challenges. Recently, Solares et al. (2018) have proposed using probabilistic confidence intervals as criteria to select the most convenient portfolio. An approach following this idea allows the investor to consider not only the expected impact of the portfolios but also the risk of not obtaining that expected impact. Moreover, it identifies the behavior of the investor in presence of risk and aiding her/him depending on her/his own preferences.

On the other hand, there are situations where the investor is not satisfied with the knowledge provided by probabilistic information (e.g., such information is precarious or the investor gives importance to other information, such as financial data). In this case, the investor may be interested in considering many criteria in order to select the most convenient portfolio. However, this is not a trivial task since the cognitive limitations make it very difficult for the investor to consistently select the best compromise in presence of many criteria. Bearing this in mind, Fernandez et al. (2018) proposed an approach that aggregates the many criteria on the basis of the investor’s particular system of preferences producing a selective pressure towards the most preferred portfolio while the investor’s cognitive effort in the final selection is reduced.