Role-playing (RP) has been used in psychology, medicine, and education because of the rich learning experiences it provide to students and the dialog that they open between faculty and student. Despite these benefits, it has not been widely adopted. A pilot study generating classroom STEM RP simulations to meet course learning objectives was also conducted to gain deeper insight into the barriers to both adoption and sustained utilization of RP course content from several areas of engineering problem solving. Eleven engineering faculty at an undergraduate-focused engineering college were interviewed about adoption of RP for the most challenging course objectives. Six of the eleven were willing to consider RP simulations. RP content was designed for those six and deployed for classroom use. Using an RBIS barriers to adoption survey as a template, a survey was created and distributed to 125 faculty members in engineering to determine if the barriers to adoption were the same for RP and RBIS or if RP had unique barriers.

MOTIVATION: Conformational searches in molecular docking are a time-consuming process with wide range of applications. Favorable conformations of the ligands that successfully bind with receptors are sought to form stable ligand-receptor complexes. Usually a large number of conformations are generated and their binding energies are examined. We propose adding a geometric screening phase before an energy minimization procedure so that only conformations that geometrically fit in the binding site will be prompted for energy calculation. RESULTS: Geometric screening can drastically reduce the number of conformations to be examined from millions (or higher) to thousands (or lower). The method can also handle cases when there are more variables than geometric constraints. An early-stage implementation is able to finish the geometric filtering of conformations for molecules with up to nine variables in 1 min. To the best of our knowledge, this is the first time such results are reported deterministically. CONTACT: [email protected].