A focus of our research is to investigate how the protein dynamics affects the functions of biological complexes. We combine the molecular dynamics simulations, quantum mechanism calculations and kinetic network models to understand the underlying molecular mechanisms from both the thermodynamic as well as the kinetic aspects.
The talk will first focus on discussing the effect of dynamic protein environment on energy transfer pathways in photosystem II, one essential protein-cofactor complex responsible for oxygen production on earth. Next, I will describe our recent efforts to use Markov State Model to understand the role of protein dynamics in molecular recognition mechanism for glutamine binding protein. These studies together underline the importance of protein dynamics in biological systems.
Lu Zhang graduated from Xiamen University in 2009 with a B.S. degree in Chemistry. She obtained her Ph.D. degree in Chemistry at Hong Kong University of Science and Technology (HKUST) with Prof. Yijing Yan and Prof. Xuhui Huang in 2013, and continued her postdoc research at HKUST (2013-2017). She joined Fujian Institute of Research on the Structure of Matter, Chinese Academy of Sciences in 2017 and now she is a professor in the institute. Her research interests mainly focus on the computational investigation into the function-related molecular mechanism in complex systems, including electron/energy transfer processes and conformational changes of proteins.
Seminar Series by the NYU-ECNU Center for Computational Chemistry at NYU Shanghai