A hierarchical integration method under social constraints to maximize satisfaction in multiple criteria group decision making systems

Aggregating multiple opinions or assessments in a decision has always been a challenging field topic for researchers. Over the last decade, different approaches, mainly based on weighting data sources or decision-makers (DMs), have been proposed to resolve this issue, although social choice theory, focused on frameworks to combine individual opinions, is generally overlooked. To resolve this situation, a novel methodology is developed in this paper based on social choice theory and statistical mathematics. This method innovates by dividing the assessment into components which provides a multiple assessment analysis, assigning weights to each source regarding their position compared to the group for each considered criteria. This multiple-weighting process maximises individual and group satisfaction. Furthermore, the method makes it possible to manage previously assigned influence. An example is given to illustrate the proposed methodology. Additionally, sensitivity analysis is performed and comparisons with other methods are made. Finally, conclusions are presented.The first author acknowledges support from the Spanish Ministry of Education, Culture and Sports [grant number FPU18/01471]. The second and third author wish to recognise their support from the Serra Hunter programme. Finally, this work was supported by the Catalan agency AGAUR through its research group support program (2017SGR00227). This research is part of the R&D project IAQ4EDU, reference no. PID2020-117366RB-I00, funded by MCIN/AEI/10.13039/501100011033.Peer ReviewedPostprint (published version

A systematic review on multi-criteria group decision-making methods based on weights: analysis and classification scheme

Interest in group decision-making (GDM) has been increasing prominently over the last decade. Access to global databases, sophisticated sensors which can obtain multiple inputs or complex problems requiring opinions from several experts have driven interest in data aggregation. Consequently, the field has been widely studied from several viewpoints and multiple approaches have been proposed. Nevertheless, there is a lack of general framework. Moreover, this problem is exacerbated in the case of experts’ weighting methods, one of the most widely-used techniques to deal with multiple source aggregation. This lack of general classification scheme, or a guide to assist expert knowledge, leads to ambiguity or misreading for readers, who may be overwhelmed by the large amount of unclassified information currently available. To invert this situation, a general GDM framework is presented which divides and classifies all data aggregation techniques, focusing on and expanding the classification of experts’ weighting methods in terms of analysis type by carrying out an in-depth literature review. Results are not only classified but analysed and discussed regarding multiple characteristics, such as MCDMs in which they are applied, type of data used, ideal solutions considered or when they are applied. Furthermore, general requirements supplement this analysis such as initial influence, or component division considerations. As a result, this paper provides not only a general classification scheme and a detailed analysis of experts’ weighting methods but also a road map for researchers working on GDM topics or a guide for experts who use these methods. Furthermore, six significant contributions for future research pathways are provided in the conclusions.The first author acknowledges support from the Spanish Ministry of Universities [grant number FPU18/01471]. The second and third author wish to recognize their support from the Serra Hunter program. Finally, this work was supported by the Catalan agency AGAUR through its research group support program (2017SGR00227). This research is part of the R&D project IAQ4EDU, reference no. PID2020-117366RB-I00, funded by MCIN/AEI/10.13039/ 501100011033.Peer ReviewedPostprint (published version

Unravelling Constant pH Molecular Dynamics in Oligopeptides with Explicit Solvation

An accurate description of the protonation state of amino acids is essential to correctly simulate the conformational space and the mechanisms of action of proteins or other biochemical systems. The pH and the electrochemical environments are decisive factors to define the effective pKa of amino acids and, therefore, the protonation state. However, they are poorly considered in Molecular Dynamics (MD) simulations. To deal with this problem, constant pH Molecular Dynamics (cpHMD) methods have been developed in recent decades, demonstrating a great ability to consider the effective pKa of amino acids within complex structures. Nonetheless, there are very few studies that assess the effect of these approaches in the conformational sampling. In a previous work of our research group, we detected strengths and weaknesses of the discrete cpHMD method implemented in AMBER when simulating capped tripeptides in implicit solvent. Now, we progressed this assessment by including explicit solvation in these peptides. To analyze more in depth the scope of the reported limitations, we also carried out simulations of oligopeptides with distinct positions of the titratable amino acids. Our study showed that the explicit solvation model does not improve the previously noted weaknesses and, furthermore, the separation of the titratable amino acids in oligopeptides can minimize them, thus providing guidelines to improve the conformational sampling in the cpHMD simulations

MIVES multi-criteria approach for the evaluation, prioritization, and selection of public investment projects. A case study in the city of Barcelona

A meaningful contribution to the evaluation of heterogeneous public investments is described in this article. The proposed methodology provides a step towards sustainable urban planning in which decisions are taken according to clear, consistent and transparent criteria assisted by the MIVES multi-criteria analysis framework. The MIVES methodology combines multi-criteria decision making (MCDM) and multi-attribute utility theory (MAUT), incorporating the value function (VF) concept and assigning weights through the analytic hierarchy process (AHP). First, a homogenization coefficient is calculated to develop the Prioritization Index for Heterogeneous Urban Investments (PIHUI), so that non-homogenous alternatives may be comparable. This coefficient measures the need of society to invest in each public project through the consideration of its contribution to the regional balance, the scope of its investment, the evaluation of the current situation and the values of the city. Then, the MIVES multi-criteria framework is used to evaluate the degree to which each investment would contribute to sustainable development. Different economic, environmental and social aspects were considered through a decision framework, constructed with the three aforementioned requirements, five criteria and eight indicators. The case study conducted for the Ecology, Urban Planning and Mobility Area of Barcelona municipal council is presented in this article, showing how this method performs accurate, consistent, and repeatable evaluations.Peer ReviewedPostprint (author's final draft

On the use of the discrete constant pH molecular dynamics to describe the conformational space of peptides

Solvent pH is an important property that defines the protonation state of the amino acids and, therefore, modulates the interactions and the conformational space of the biochemical systems. Generally, this thermodynamic variable is poorly considered in Molecular Dynamics (MD) simulations. Fortunately, this lack has been overcome by means of the Constant pH Molecular Dynamics (CPHMD) methods in the recent decades. Several studies have reported promising results from these approaches that include pH in simulations but focus on the prediction of the effective pKa of the amino acids. In this work, we want to shed some light on the CPHMD method and its implementation in the AMBER suitcase from a conformational point of view. To achieve this goal, we performed CPHMD and conventional MD (CMD) simulations of six protonatable amino acids in a blocked tripeptide structure to compare the conformational sampling and energy distributions of both methods. The results reveal strengths and weaknesses of the CPHMD method in the implementation of AMBER18 version. The change of the protonation state according to the chemical environment is presumably an improvement in the accuracy of the simulations. However, the simulations of the deprotonated forms are not consistent, which is related to an inaccurate assignment of the partial charges of the backbone atoms in the CPHMD residues. Therefore, we recommend the CPHMD methods of AMBER program but pointing out the need to compare structural properties with experimental data to bring reliability to the conformational sampling of the simulations