Chemical Theory and Multiscale Simulation in Biomolecules

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, the book goes on to describe how to control the conditions of modeling systems and possible strategies for time-cost savings in computation. Part Two further outlines key methods, with step-by-step guidance supporting readers in studying and practicing simulation processes. Part Three then shows how these theories are controlled and applied in practice, through examples and case studies on varied applications.

This book 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.

• Presents computational theory alongside case studies to help readers understand the use of simulation in practice
• Includes extensive examples of different types of simulation methods and approaches to result analysis
• Provides an overview of the current academic frontier and research challenges, encouraging creativity and directing attention to current problems