On the human taste perception: Molecular-level understanding empowered by computational methods

Background: The perception of taste is a prime example of complex signal transduction at the subcellular level, involving an intricate network of molecular machinery, which can be investigated to great extent by the tools provided by Computational Molecular Modelling. The present review summarises the current knowledge on the molecular mechanisms at the root of taste transduction, in particular involving taste receptors, highly specialised proteins driving the activation/deactivation of specific cell signalling pathways and ultimately leading to the perception of the five principal tastes: sweet, umami, bitter, salty and sour. The former three are detected by similar G protein-coupled receptors, while the latter two are transduced by ion channels. Scope and approach: The main objective of the present review is to provide a general overview of the molecular structures investigated to date of all taste receptors and the techniques employed for their molecular modelling. In addition, we provide an analysis of the various ligands known to date for the above-listed receptors, including how they are activated in the presence of their target molecule. Key findings and conclusions: In the last years, numerous advances have been made in molecular research and computational investigation of ligand-receptor interaction related to taste receptors. This work aims to outline the progress in scientific knowledge about taste perception and understand the molecular mechanisms involved in the transfer of taste information

An asynchronous interface relaxation method for multi-domain/multi-physics problems

An approach for the solution of multi-domain and multi-physics problems is the application of an interface relaxation (IR) method to treat the solution on the common boundaries between domains of the original problem. This solution process is more efficient than other techniques, but still remains quite computationally intensive and the inherently parallel solution of the underlying problems does not scale to the overall method. This paper presents an asynchronous parallel algorithm of a specific IR method, named GEO. The performance results in terms of convergence speed and execution time demonstrate the efficiency of the proposed algorithm towards the solution of large-scale multi-domain and multi-physics problems. © 2016 Author(s)

Dynamic Cloud Resources Allocation on Multidomain/Multiphysics Problems

The solution of multidomain/multiphysics problems is a computationally and memory demanding process, especially for large-scale differential equations. In this paper, we propose a cloud application that provides users a solution environment for multiphysics/multidomain problems utilizing cloud technologies that manage pre-existing hardware, network, operating system and applications. Particularly, according to the problem and its computational demands, the user can have the results from any place and any device without any other concern. The user sets the problem's parameters, chooses the solution method that fits better to the specific problem and finally gets the problem solution. The application dynamically allocates the minimum possible resources automatically in the background without the user's interference. © 2015 IEEE

IRaaS: A cloud implementation of an interface relaxation method for the solution of PDEs

The solution of composite Partial Differential Equations is an indispensable step in numerous scientific applications. However, this is a computationally and memory demanding process for large-scale differential equations. This is especially true for multidomain/multiphysics problems, which require application of an interface relaxation (IR) methodology on the common boundaries between domains. In this paper, we present IRaaS, a cloud-based environment for the solution of multidomain/multiphysics problems. IRaaS efficiently exploits the inherent parallelism found in the solution step for the individual subdomains, thus significantly reducing computational and memory requirements. At the same time, its efficient allocation and management mechanism allocates the optimal number of resources (virtual machines), based on the total number of resources available, as well as the size of the problems for solution

Pharmacoepigenomics circuits induced by a novel retinoid-polyamine conjugate in human immortalized keratinocytes

Retinoids are widely used in diseases spanning from dermatological lesions to cancer, but exhibit severe adverse effects. A novel all-trans-Retinoic Acid (atRA)-spermine conjugate (termed RASP) has shown previously optimal in vitro and in vivo anti-inflammatory and anticancer efficacy, with undetectable teratogenic and toxic side-effects. To get insights, we treated HaCaT cells which resemble human epidermis with IC50 concentration of RASP and analyzed their miRNA expression profile. Gene ontology analysis of their predicted targets indicated dynamic networks involved in cell proliferation, signal transduction and apoptosis. Furthermore, DNA microarrays analysis verified that RASP affects the expression of the same categories of genes. A protein–protein interaction map produced using the most significant common genes, revealed hub genes of nodal functions. We conclude that RASP is a synthetic retinoid derivative with improved properties, which possess the beneficial effects of retinoids without exhibiting side-effects and with potential beneficial effects against skin diseases including skin cancer. © 2021, The Author(s), under exclusive licence to Springer Nature Limited