Computational simulation of the effect of pressure on the pectin methyl esterase enzyme.

Name: Lucas Carvalho Trindade
Type: MSc dissertation
Publication date: 23/02/2018

Namesort descending Role
Marcos Tadeu DAzeredo Orlando Advisor *

Examining board:

Namesort descending Role
José Alexandre Nogueira Internal Examiner *
José Luis Passamai Junior External Examiner *
Márcia Carvalho de Abreu Fantini External Examiner *
Marcos Tadeu DAzeredo Orlando Advisor *
Vinícius Cândido Mota Internal Examiner *

Summary: This work describes a computer simulation developed by means of the GROMACS suit of program. More specifically, we studied how the computational simulation evaluated the evolution of the radius of gyrate of the Pectin Methylesterase (PME) protein of tomato as a function of the applied pressure under a constant temperature. It was made a description of the physical models used by the program. In addiction, it were briefly described characteristics of amino acid, protein systems, and structures. The computational simulations considered a temperature of 26.85oC and pressures applied of 1 bar, 1 kbar, 3 kbar, 5 kbar, 7 kbar, 9 kbar and 10 kbar. The simulations worked a pressure action time of 100 peak seconds. The results of the simulation indicated a nonlinear reduction of the radius of gyrate of the Pectin Methylesterase (PME) enzyme according to the rise in pressure applied, considering a fixed temperature.

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