Computational models evaluate particulate matter effects on environmental and human health

Air pollution is a problem that is becoming increasingly important in modern society as they are observed correlations between the level of pollution and damage to the environment and human health. Pollutants may be of various kinds: solid, liquid or gaseous fuels, a portion is very important and relevant to health is represented by particulate air pollution. The process of corrosion of a material is influenced by PM through different activities which include the presence of substances able to: change the speed of corrosion and to participate in the reactions of galvanic corrosion. Furthermore, the PM is the main responsible for the absorption of water on the metal surface. So it is important to define the strategies for the evaluation of the effects of the particulates on the environment, particularly related to the activity of corrosion, in this context are relevant the works Aerosol Corrosion Prevention and Energy- Saving Strategies in the Design of Green Data Centers. A study on the impact of the corrosivity influenced by relative humidity in indoor environments. A better knowledge of the behavior of atmospheric aerosols, with particular reference to their deliquescence crystallization, and their interactions with the circuit elements of Printed Circuit Boards could allow the identification of conditions of security for data centers that optimize air conditioning systems and reduce energy consumption operated by the Data Center. It is important to implement computational models for the study of molecular interactions that occur among the components of atmospheric particles and that give rise to receptors and signal transduction leading to effects on human health, Given the specificity and temporal and spatial variability of particulate matter is important to assess the specificity and selectivity of individual proteins. Being able to perform these tests requires high experimental economic resources, to overcome this problem it is important to implement a computational strategy for the evaluation and analysis of the molecular mechanisms. Computationally this type of simulations require long timescales of traditional infrastructure so it is desirable to develop new infrastructure to reduce the time of calculation. The article Homology Modeling, Docking Studies and Molecular Dynamic Simulations Using Graphical Processing Unit Architecture to Probe the Type-11 Phosphodiesterase Catalytic Site: A Computational Approach for the Rational Design of Selective Inhibitors describe a computational approach based on homology models, docking and molecular dynamics simulations to derive a 3D model predictive of PDE11. This work underlines the importance of strategies for the screen- ing of ligands and in the assessment of the interactions to evaluate the effects due to the specificity and selectivity of the ligand-protein interaction. In particular the implementation of a GPU infrastructure permits to simulate long molecular dynamic that enable to highlight the key residues of interaction between the Phosphodiesterase and the ligand, so using this protocol is possible to studies different receptor and let know the principal residues involved in the interaction and develop specific ligands that better interact with the protein. As noted by literature studies, some effects of PM are due to its passage into the blood stream, in particular it is associated with alterations in circulating levels of coagulation-related parameters such as serum levels of fibrinogen, von Willebrand factor, factor VIII and protein C. So it is important to assess the molecular interactions that are generated in the blood fow to assess the possible effects of particulate air pollution, and this highlights the need for experimental problems in the evaluation of interactions and formation of protein complexes. This is the context of the work: Molecular dynamics and docking simulation of a natural variant of Activated Protein C with impaired protease activity: Implications for integrin-mediated antiseptic function. In this paper has highlighted the importance of an infrastructure performance and has illustrated a protocol for a computational study on the functional activity of the protein C, which involved the creation of various docking simulation to better understand the protein interaction and the need of the definition of a new scoring function that included biological information of the interaction of the protein in addition to the energies of docking to better ranking the results of docking. In addition to the effects on the circulatory and respiratory system are important the effects on the endocrine system. The effects on the endocrine system are due to endocrine disrupting chemicals (EDCs), with this term refers to a broad category of substances mainly, but not only, of artificial origin, which are able to bind as agonists or antagonists to the receptors of various hormones. Endocrine disruptors are substances that then interfere with the synthesis, secretion, transport, binding, action or elimination of natural hormones in the body, responsible for the development, behavior, fertility, and maintenance of cellular homeostasis. These compounds can cause serious damage to exposed organisms, but often aren’t immediately apparent because at low doses there aren’t acute toxicity, and may, in the case of large environmental exposures produce effects at the population level. Many of the pollutants that are objects of deep environmental and toxicological studies are EDCs. Epidemiological and experimental studies suggest that EDCs may increase the risk of cancer, metabolic disorders, reproductive and developmental disorders. It is extremely importance their interaction with nuclear hormone receptors (NHRs), in facts these receptor regulate cognate gene networks involved in key physiological functions such as cell growth and differentiation, development, homeostasis or metabolism. Human NHRs are a family of 48 transcription factors, very preserved in term of structural and functional features; many of NHR have been shown to be activated by ligands. These evidences motivate the need to provide a system for the assessment of the interaction of various xenobiotics with nuclear receptors, an preliminary tool has highlighted in the work Nuclear Receptor Database Evaluates the effects of the EDC on the Endocrine System, which shows an in silico protocol for the preliminary assessment of the interactions between pollutants, particularly EDCs, and nuclear receptors.