How Simulations Reveal Dynamics, Disorder, and the Energy Landscapes of Biomolecular Function

Abstract

Over the last 40 years, the area of computational molecular biophysics has grown and developed to the point where simulations can now provide detailed mechanistic insights, suggest theoretical principles that underpin function, and provide frameworks for understanding and interpreting experimental measurements. The success of molecular simulations has been the result of the unrelenting development of novel theoretical models, exponential growth in computational resources, and advances in structural biology techniques. Through the continued refinement and application of diverse classes of models, general themes in biomolecular dynamics are beginning to surface. In particular, molecular simulations are highlighting the pervasive role that orderdisorder events play in molecular biology. These dynamic modes of function are transforming our perspective on the role that entropy has in many large-scale biological processes.