Virtual reality was investigated with various computational design approaches to improve users’ ability to communicate, share, and grasp the design’s requirements to better conceptualize ideas during various design and review stages. The study aims to show how computational design and virtual reality are utilized to forecast challenges, address design problems/limitations in a specific study space, and validate results. A case study of the main Architectural Engineering department building at the University of Sharjah (UoS) campus in Sharjah, United Arab Emirates, was considered. The study focused on indoor daylight intake, ventilation, functionality, user comfortability, structural integrity, coherency and consistency, and performance optimization as factors to further evaluate and aid in the selection process of the optimal design. Consequently, innovative computational design tools were used in the study’s methodology to assess offered alternatives, such as altering and fabricating the building’s skin to deal with the challenges described above and improving the selected room’s visual and environmental conditions, such as optimal daylighting and ensuring users’ comfortability. The users’ immersive experience resulted in more accurate visualization and navigation around the to-be-built environment, allowing for more significant analysis and comprehension that further validated the results obtained. The chosen case study thus demonstrated the potential for computational design, mixed reality techniques, and strategies to enable an efficient process that ultimately verifies approaches taken toward a much more optimal solution through better visualization and contextualizing.