Study of Cellulase Enzymes Conformational Changes: Numerical Prediction

Abstract

This paper is an extension of our previous experimental results to the numerical prediction of the dissociation process relative to cellulase enzymes with increasing temperatures. We have computed the quantities of interest, that is, the pair correlation and bridge functions, using integral equation theory with an appropriate closure relation. The central result of our work is the existence of the cut-off distance; above it the attractive tail of the Lennard–Jones potential becomes negligible and the enzymes reach their globular conformation. The effects of temperature, number density, and potential parameters on the pair correlation and bridge functions are also discussed.

Keywords:

• bridge function
• conformational changes
• cut-off distance
• enzymes
• Lennard–Jones pair potential

Acknowledgment

The authors acknowledge the Ministry of Superior Education and Scientific Research and Technology of Tunisia, which has facilitated the carried work.