Eastern faculty continue to showcase their scholarship on a wide range of research topics, which they share during lunch presentations at the Faculty Scholars Forum.

On Dec. 5, French Professor Michèle Bacholle ended the fall series of presentations by creating an interactive discussion on “Suicide Survivors or Captivating Your Audience with Counter-Presentations.” Bacholle asked audience members to play her version of the television of “Family Feud.”

Questions focused on suicide and suicide loss, a topic Bacholle has been writing on for the past five years. Bacholle then explained that “counter-presentations” are performances based on serious research, the goal of which is to keep the audience engaged and more likely to retain information. Bacholle showed how counter-presentations can be effective at conferences and in the classroom.

On Nov.14, Kedan He, assistant professor of physical sciences, gave a presentation titled “From Quantum to Classical Mechanics, the Application of Computational Chemistry to Understand, Predict, and Design.” She presented on computational chemistry and how it could be applied to understand, predict and design chemical systems. Computational chemistry is a branch of chemistry that uses computer simulation to assist in solving chemical problems.

This is an interdisciplinary field that merges chemistry and physics, theoretical chemistry, computer science, as well as data science, and uses efficient computer programs to calculate the structures and properties of molecules and solids.

Professor He explained the difference between classical and quantum mechanics, how each physics law is used in answering chemistry-related questions, and the advantages and disadvantages of both methods. She then demonstrated the application of using Ab Initio electronic computation in illustrating the difference between the thermodynamics vs. kinetic control of a chemical reaction. She demonstrated how high-accuracy computation, in conjunction with cutting-edge experimental techniques, discovers the third reaction mechanism – “Tunneling control.” Under this mechanism, she said, the reactant with extremely low thermal energy can penetrate a narrow activation barrier and produce the unexpected product.

The second half of her talk focused on molecular docking, one of the most commonly used methods of the computer-aided drug design. The computer-aided drug design takes advantage of the freely available database on protein structures and drug-like small molecules, using a fast screening process to help identify possible drug candidate, and reduces the time required in developing new drugs. In the structure-based drug design approach, she said, the structure of a target protein is well characterized. The target protein and small drug molecule candidates are docked to simulate the interaction pose. The interaction binding affinity between the protein and small molecules are also calculated using molecular-docking software to identify the best performing drug molecule candidates.