With rapid advancements in computer technology, it opens up many opportunities to address key questions in biology using computational approaches. My lab is largely experimental and yet we do employ density functional theory based computational methods to test hypotheses and develop the VSM database library for the emerging technology of infrared structural biology. In my talk, I will first discuss our proof of concept computational study on the principles of proton transfer in proteins, which is a longstanding question in biology. Then I will touch upon two other computational projects: infrared structural biology and minimum data enhanced protein structural prediction.

Dr. Aihua Xie is a professor of physics in the field of protein biophysics and infrared structural biology. In her research, she stresses concepts, vision, innovation, and principles. Her research team introduced innovative studies to the areas of receptor activation, proton transfer in proteins, Hofmeister series, heat shock protein 90, and the VSM library for infrared structural biology. Prof. Xie is the Director of the OSU Advanced Infrared Biology Lab. She is dedicated to education in the STEM fields and promotes “Authentic Research” for undergraduates, “Modular Teaching” for graduate education, and “Mentor the Mentors” for faculty. Prof. Xie is a Fellow of American Physical Society (APS) and has been the Chair of Division of Biological Physics of American Physical Society (2012). She serves as the Chair of IUPAP Commission on Biological Physics (2014-2017).