Large Scale Biomolecular Simulations: Current Status and Future Prospects

Large-scale biomolecular simulations form an increasingly important component of a number of areas of biological investigation, including bionanoscience, structural bioinformatics and systems biology. Future trends in biomolecular simulations will emphasise greater depth (more detailed physico-chemical models), greater breadth (comparative simulations across families of biomolecules), and greater complexity (simulations of large, multi-component systems). These classes of simulation will place increasing demands on different aspects of high performance computing, namely capability, capacity and GRID-enabled computing. These developments are explored via examples of simulations from the authors’ laboratory, including ion channels, model nanopores, ligand binding proteins, and bacterial outer membranes.