Molecular simulation can be a powerful tool for researchers, but the risk of inappropriate method selection, inaccurate use of software, or misinterpretation of outcomes can be high, particularly for those new to the area. Chemical Theory and Multiscale Simulation in Biomolecules: From Principles to Case Studies helps readers understand what simulation is, what information modeling of biomolecules can provide, and how to compare this information with experiments. Beginning with an introduction to computational theory for modeling in Part 1, the book goes on to describe how to control the conditions of modeling systems and possible strategies for time-cost savings in computation. Part 2 further outlines key methods, with step-by-step guidance supporting readers in studying and practicing simulation processes. Part 3 then shows how these theories are controlled and applied in practice, through examples and case studies on varied applications. Chemical Theory and Multiscale Simulation in Biomolecules: From Principles to Case Studies is a practical guide for new learners, supporting them in learning and applying molecular modeling in practice, whilst also providing more experienced readers with the knowledge needed to gain a deep understanding of the theoretical background behind key methods.