Exploring the Key Residues of Barnase by Molecular Dynamic Simulation

Abstract

Bacillus amyloliquefaciens ribonuclease barnase (RNase Ba) is a 12 kD small extracellular ribonuclease. It has broad applications in agriculture, clinical medicine and pharmaceutical, and so on. In this work, the key residues of barnase have been studied using molecular dynamics simulation. The study focuses on analysis the noncovalent intramolecular interaction. In protein design, it is of great utility to determine the interaction of each amino acid residue, in order to identify which sites are indispensable and which can be further optimized. The study may provide relevant information on the evolutionary aspects involved and may help in the design of biomolecules that are functional under different conditions.