Molecular dynamics simulation of the adenylylsulphate reductase from hyperthermophilic Archaeoglobus fulgidus

Abstract

The biogenic production of sulphide gas by sulphate-reducing bacteria (SRB) causes serious economic problems for the natural gas and oil industry. Due to their corrosive properties, biofilms produced by SRB create issues during all steps of oil and gas recovery, from early in production to storage, including increased risk of toxic oil spills and health risk to workers in the oil field and to the population living around the area of extraction. SRB are unique among micro-organisms in their ability to utilise sulphate as an electron acceptor. One of the key enzymes important in this biological process is adenosine phosphosulphate reductase (APS reductase). This article aims to discuss the structure and dynamic properties of APS reductase through computer-generated simulations using molecular dynamics.

Keywords:

• molecular dynamics
• APS reductase
• energy

Acknowledgements

This work was supported by the Petroleos Brasileiros SA, Rio de Janeiro, Brazil. We greatly thank Dr Sheri Denslow for the translation of the original work to English from Portuguese.