Molecular Simulation and Systems Biology - Systems Biology: Networks, Models, and Applications - page 90

Figure 3.12 Hydration free energies of amino acid side chains calculated from
molecular simulations using different force fields.
CONCLUSIONS: THE FUTURE
At the end of their 1987 topic, Dynamics of Proteins and Nucleic Acids [68],
McCammon and Harvey outlined the key challenges to simulation
and modeling. It is very interesting to note that although considerable
progress has been made since that time, the challenge areas are still
much the same. Future efforts will continue to address the issues of
improved representations of the intermolecular interactions, improved
ability to address problems of greater size and molecular complexity,
and improved ability to perform larger numbers of simulations on
systems at a given level of complexity. In the future, these improve-
ments will almost certainly be realized from efforts and advances in
the same areas of (1) more, faster, and less expensive computer hard-
ware; (2) hardware architectural features, such as deep pipelining to
support vector operations and high-speed interprocessor communication
to support parallelism; (3) simulation and modeling software designed
to take advantage of these modern computer hardware architectures;
and (4) improved theoretical approaches to modeling and simulation.