Aplicação de redes neurais artificiais e lógica fuzzy na análise de simulações e dinâmica molecular

Abstract

The advance in the study of new drugs has motivated students and researchers of chemistry the need to simulate the compounds that are produced and studied in the laboratory. Molecular Dynamics (MD) simulation provides a powerful techinique to understand the molecule behavior. However, the use of software for such simulations, provide the study of the dynamics for the students and researchers of chemistry, without the use of the compound in its actual form and enabling the repetition of the simulation if is necessary. Normally, a molecular dynamics simulation leads to thousands of system configurations. Thus, a deeper analysis is needs in order to understand the results. The idea behind of this work is the development of a software to make possible a better analysis of data from MD simulations using common software in computational chemistry.