Computational modeling and automation to study biomolecular dynamics

Physically-principled computational modeling and automation techniques have emerged as potent methodologies in exploring biomolecular dynamics and generating experimentallytestable hypotheses. In this book, we present a set of simulation automation techniques and present results on case studies of biomolecular simulation. The research presented in this book helps us understand the mechanisms of biomolecular interactions at atomic and mesoscale levels. This work adds to scientific knowledge by a set of methodologies for exploring the dynamics of protein and RNA molecules.