With the integration and development of biology, chemistry, and computer science, significant progress has been made in utilizing computational techniques for predicting molecular structures, such as proteins. Inspired by this, we have initiated research on behavioral structures. We propose that individual behaviors can be likened to molecules, with behavioral features representing the atoms within them. For instance, the behavior of Bob buying a cup of coffee on his way to work at 8:00 AM consists of feature atoms such as the person, time, location, action, and object involved in that behavior. Based on this idea, we introduce behavioral structure modeling and behavioral structure simulation techniques. This chapter reviews related work in the field of molecular modeling, followed by a discussion of structural behavioral modeling methods, and concludes with an introduction to the corresponding behavioral structure simulation techniques.