Bioluminescence (BL) is an amazing phenomenon produced by a living organism. It has received extensive attention as a subject of life science and a powerful analytical tool in medical applications, such as noninvasive real-time imaging for target molecules in vivo. Bioluminescence arises from a series of complicated chemical reactions. However, the details and mechanisms of these chemical reactions are largely unknown. Theoretical study plays an irreplaceable role in this field. Our group have worked in this field for 10 years. In this talk, I will introduce the theoretical study in our group by: bioluminescent systems we are working on; what we concern; theoretical approaches we employ. Subsequently, three general and most important problems will be posted, they are the channel of oxygen addition, the mechanism of producing light emitter, and the exact chemical form of bioluminophore. This talk will give the details of the QM, QM/MM and MD/NAMD calculations or simulations for solving these problems.
Yajun Liu is Professor of College of Chemistry, Beijing Normal University. He received his Ph.D. from Graduate School, Chinese Academy of Sciences in 2002, and did his postdoctoral research in Uppsala University and Lund University in Sweden during 2002-2006. His research fields include theoretical and computational photochemistry, mainly on 1) the properties and reactions of excited states; 2) chemiluminescence; 3) bioluminescence.