Molecular dynamics simulation of Rhizopus oryzae lipase in inorganic supports

• Grant number: 17/23135-0
• Support Opportunities: Scholarships in Brazil - Scientific Initiation
• Start date: March 01, 2018
• End date: February 28, 2019
• Field of knowledge: Interdisciplinary Subjects
• Principal Investigator: Gustavo Troiano Feliciano
• Grantee: Celso Delle Piage Neto
• Host Institution: Instituto de Química (IQ). Universidade Estadual Paulista (UNESP). Campus de Araraquara. Araraquara , SP, Brazil

Abstract

The catalysts of chemical reactions found in the form of organic molecules in nature, the enzymes, are capable of breaking specific bonds in a given substrate. The use of the same in the industries is of great interest, as they reduce the activation energy of reactions and generate purer products. Lipase is an enzyme that has the ability to hydrolyze ester linkages and can be extracted from microorganisms, such as Rhizopus oryzae. Considering that the lipase from this microorganism has little study, the project intends to evaluate and to simulate the molecular dynamics of the protein in the middle of three inorganic supports: montmorillonite clay, kaolin and vermiculite clay. For this, homology modeling will be required to determine the tertiary structure of the enzyme. After defining the stable structure, the Gromacs software will be used to determine the structure of the protein and its behavior in the medium of the supports and the immobilization effect on the reaction mechanism. (AU)