Computational thinking has been recognized as a collection of understandings and skills required for new generations of students not only proficient at using tools, but also at creating them and understanding the implication of their capabilities and limitations. This study proposes the combination of modeling and simulation practices along with disciplinary learning as a way to synergistically integrate and take advantage of computational thinking in engineering education. This paper first proposes a framework that identifies different audiences of computing and related computational thinking practices at the intersection of computer science and engineering. Then, based on a survey with 37 experts from industry and academia, this paper also suggests a series of modeling and simulation practices, methods, and tools for such audiences. Finally, this paper also reports experts' identified challenges and opportunities for integrating modeling and simulation practices at the undergraduate level. ß 2016 Wiley Periodicals, Inc. Comput Appl Eng Educ 25:62-78, 2017; View this article online at wileyonlinelibrary.com/journal/cae; DOI 10.1002/cae.21779