An in-Silico Approach to Understanding the Structure-Function: A Molecular Dynamics Simulation Study of Rand Serine Protease Properties from Bacillus Subtilis in Aqueous Solvents

Serine proteases from the Bacillus species extensively applied in the biotechnological application [1,2] such as detergent, leather and food industries, frequently under non-physiological conditions. New proteases with improved performance at extreme temperatures and in the presence of chemical additives may have great economic potential. The increasing availability of genetic sequences from completely different environments makes homology-based screening an attractive strategy for the discovery of new proteases [3]. So far, the broad investigation on proteases gave the basic understanding of their catalytic mechanism and their structure-function. Computational structure analysis and homology modeling can be a key process for the 3D structure reconstruction which facilitates the protein-protein interaction research. Protein crystal is the basic necessity to obtain the 3D structure [4].