Protein Fold VR: ferramenta computacional para visualização e manipulação de proteínas utilizando um modelo coarse-grained e realidade virtual em ambiente gamificado

Abstract

Proteins are fundamental organic structures to the existence of life. Protein folding is the physicochemical process in which a chain of amino acids takes on its final shape, known as native structure. Since the function of a protein is directly related to its three-dimensional structure, it’s in the native conformation that the protein exerts its biological function. In the search for methods to study and simulate how this process occurs, the Protein Folding Problem (PFP) is understood, one of the most explored areas of computational biology today. Its solution aims to allow a greater understanding of disorders such as Alzheimer’s and Parkinson’s disease, in addition to assisting in the development of new drugs. With this, the present report describes the development and discusses the results obtained with the computational tool, through which it is possible to visualize and manipulate the structure of a protein using a coarse-grained model, through a virtual reality interface in a gamified environment. The purpose of this tool is to allow specific adjustments to be made in structures previously processed by protein folding simulation algorithms (made available by LABIC - Laboratory of Bioinformatics and Computational Intelligence - from UTFPR Curitiba), aiming to obtain a better result, from the point of view of internal energy of the structure. In the system creation, the Unity game development platform was used - also in Virtual Reality (VR). Gamification principles have also been incorporated, such as user interactivity with the problem and achievement of a reward (score). The result obtained is an application for smartphones with the Android operating system and compatible with the Google Cardboard application, requiring VR glasses (to accommodate the smartphone) and Bluetooth control. Thus, it is expected that the application will arouse interest in the study of PFP and also assist in teaching the protein folding \ process, with coarse-grained models.